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500
13860
500
75
False
False
Compound Name
Formula
Cas
Smiles
Furan
C4H4O
110-00-9
C1=CC=CO1
4,4,4-trifluorobutanal
CF3CH2CH2CHO
406-87-1
FC(F)(F)CCC=O
Furan-3-aldehyde
C5H4O2
498-60-2
O=Cc1ccoc1
Furan-2-aldehyde
C5H4O2
98-01-1
O=CC(OC=C1)=C1
3-Methylfuran
C5H6O
930-27-8
Cc1ccoc1
2-Methylfuran
C5H6O
534-22-5
O1C(C)=CC=C1
oxepin/benzene oxide
C6H6O
291-70-3
C1=CC=COC=C1
Phenol
C6H5OH
108-95-2
Oc(cccc1)c1
benzene-1,2-diol
C6H6O2
120-80-9
OC1=C(C=CC=C1)O
5-Methylfurfural
C6H6O2
620-02-0
O=CC(OC(=C1)C)=C1
2,5-dimethylfuran
C6H8O
625-86-5
O1C(C)=CC=C1C
2-Ethylfuran
C6H8O
3208-16-0
O1C=CC=C1CC
Benzaldehyde
C6H5CHO
100-52-7
O=Cc(cccc1)c1
p-Cresol
CH3C6H4OH
106-44-5
Oc(ccc(c1)C)c1
m-Cresol
CH3C6H4OH
108-39-4
Oc(cccc1C)c1
Benzyl Alcohol
C6H5CH2OH
100-51-6
C1(=CC=CC=C1)O[H]
o-Cresol
CH3C6H4OH
95-48-7
Oc(c(ccc1)C)c1
Methoxybenzene
CH3OC6H5
100-66-3
O(c(cccc1)c1)C
4-methylcatechol
C7H8O2
452-86-8
C1(=C(C=CC(=C1)C)O)O
3-methylbenzene-1,2-diol
C7H8O2
488-17-5
CC1=C(C(=CC=C1)O)O
p-Tolualdehyde
CH3C6H4CHO
104-87-0
O=Cc(ccc(c1)C)c1
m-Tolualdehyde
CH3C6H4CHO
620-23-5
O=Cc(cccc1C)c1
o-Tolualdehyde
CH3C6H4CHO
529-20-4
Cc1ccccc1C=O
2,5-dimethylphenol
(CH3)2C6H3OH
95-87-4
Oc(c(ccc1C)C)c1
2,4-dimethylphenol
(CH3)2C6H3OH
105-67-9
Oc(c(cc(c1)C)C)c1
2,3-dimethylphenol
(CH3)2C6H3OH
526-75-0
Oc(c(c(cc1)C)C)c1
3,5-dimethylphenol
(CH3)2C6H3OH
108-68-9
Oc(cc(cc1C)C)c1
3,4-dimethylphenol
(CH3)2C6H3OH
95-65-8
Oc(ccc(c1C)C)c1
2,6-dimethylphenol
(CH3)2C6H3OH
576-26-1
Oc(c(ccc1)C)c1C
Trans-cinnamaldehyde
C6H5CH=CHCHO
104-55-2
O=CC=Cc(cccc1)c1
3,5-dimethylbenzaldehyde
(CH3)2C6H3CHO
5779-95-3
C1(=CC(=CC(=C1)C)C)C=O
3,4-dimethylbenzaldehyde
(CH3)2C6H3CHO
5973-71-7
c(cc(c1)C=O)c(c1C)C
2,6-dimethylbenzaldehyde
(CH3)2C6H3CHO
1123-56-4
C1(=C(C=CC=C1C)C)C=O
2,5-dimethylbenzaldehyde
(CH3)2C6H3CHO
5779-94-2
c(cc(C)c1C=O)c(c1)C
2,4-dimethylbenzaldehyde
(CH3)2C6H3CHO
15764-16-6
c(cc(c1C)C(=O))c(c1)C
2,3-dimethylbenzaldehyde
(CH3)2C6H3CHO
5779-93-1
C1(=CC=CC(=C1C)C)C=O
2,3,6-trimethylphenol
(CH3)3C6H2OH
2416-94-6
Oc(c(ccc1C)C)c1C
2,3,5-trimethylphenol
(CH3)3C6H2OH
697-82-5
Oc(c(c(cc1C)C)C)c1
2,4,6-trimethylphenol
(CH3)3C6H2OH
527-60-6
Oc(c(cc(c1)C)C)c1C
1,4-Naphthoquinone
C10H6O2
130-15-4
O=C2C=CC(C1=CC=CC=C12)=O
Compound Name
Formula
Cas
Smiles
Formyl fluoride
HC(O)F
1493-02-3
FC(H)=O
Chloropicrin
CCl3NO2
76-06-2
ClC(Cl)(Cl)[N+]([O-])=O
2-Fluoroethanol
CFH2CH2OH
371-62-0
OCCF
Difluoroacetaldehyde
CHF2CHO
***
C(F)FCO
Haldehyde hydrates
CxF2x+1CH(OH)2 (X=1,3,4)
***
***
2,2-Difluoroethanol
CHF2CH2OH
359-13-7
OCC(F)F
Trifluoroacetaldehyde
CF3CHO
***
CF(F)(F)CO
2,2,2-Trifluoroacetic acid
CF3C(O)OH
76-05-1
FC(F)(F)C(O)=O
2,2,2-Trifluoroethanol
CF3CH2OH
75-89-8
OCC(F)(F)F
1,1,1,2-tetrafluoroethane
CHF2OCHF2
C(OC(F)(F)[H])(F)(F)[H]
Chloroacetaldehyde
CH2ClCHO
107-20-0
ClCCO
Methyl chloroformate
ClC(O)OCH3
79-22-1
O=C(Cl)OC
2-Chloroethanol
ClCH2CH2OH
107-07-3
C(O)CCl
Chlorodimethyl ether
CH3OCH2Cl
107-30-2
COC(Cl)
Chloro-fluoroacetaldehyde
CHClFCHO
***
C(Cl)(F)CO
Chloro-difluoroacetaldehyde
CClF2CHO
***
C(Cl)(F)(F)CO
Dichloroacetaldehyde
CHCl2CHO
79-02-7
CCl(Cl)CO
Dichloro-fluoroacetaldehyde
CCl2FCHO
***
C(Cl)(Cl)(F)CO
Trichloroacetaldehyde
CCl3CHO
75-87-6
CCl(Cl)(Cl)CO
2,2,2-Trichloroethanol
CCl3CH2OH
115-20-8
OCC(Cl)(Cl)Cl
Fluoroacetone
CH2FC(O)CH3
430-51-3
FCC(=O)C
Methyl difluoroacetate
CHF2C(O)OCH3
433-53-4
F(F)CC(=O)C
1,1,1-Trifluoroacetone
CF3C(O)CH3
421-50-1
FC(F)(F)C(O)C
3,3,3-trifluoropropanal
CF3CH2CHO
460-40-2
FC(F)(F)CCC=O
Methyl trifluoroacetate
CF3C(O)OCH3
431-47-0
F(F)(F)CC(=O)C
2,2,2-Trifluoroethyl methyl ether
CH3OCH2CF3
460-43-5
COCC(F)(F)(F)
1,1,1 trifluoro-2-propanol
CF3CH(OH)CH3
17556-48-8
CC(C(F)(F)F)O
3,3,3-Trifluoropropanol
CF3CH2CH2OH
2240-88-2
OCCCF(F)(F)
***
CHF2CF2OCH3
***
***
2,2,3,3-tetrafluoro-propanol
CHF2CF2CH2OH
2,2,3,3,3-Pentafluoropropanaldehyde
CF3CF2CHO
***
F(F)(F)CC(F)(F)C(=O)
Pentafluoropropionic acid
CF3CF2C(O)OH
***
CH2FCF2OCHF2
***
***
2,2,3,3,3-Pentafluoro-1-propanol
CF3CF2CH2OH
422-05-9
OCC(F)(F)CF(F)(F)
***
CHF2CF2OCHF2
***
***
1,1,1,3,3,3-Hexafluoro-2-propanol
CF3CH(OH)CF3
920-66-1
C(F)(F)(F)C(O)C(F)(F)(F)
2-Trifluoromethyl-butoxyfluoroethane
CF3OCF2CF2H
***
***
***
CF3OCF2CHF2
***
***
Chloroacetone
CH2ClC(O)CH3
78-95-5
ClCC(=O)C
Methyl chloroacetate
ClCH2C(O)OCH3
96-34-4
COC(=O)CCl
3-Chloropropanol
CH2ClCH2CH2OH
627-30-5
ClCCCO
Methyl chlorodifluoroacetate
CF2ClC(O)OCH3
***
Cl(F)(F)CC(=O=OC
1,1-Dichloroacetone
CHCl2C(O)CH3
513-88-2
Cl(Cl)CC(=O)C
1,1,1-Trichloroacetone
CCl3C(O)CH3
918-00-3
Cl(Cl)(Cl)CC(=O)C
1,1,3-Trichloroacetone
CH2ClC(O)CHCl2
921-03-9
ClC(Cl)C(=O)CCl
4,4,4-trifluorobutanal
CF3CH2CH2CHO
406-87-1
FC(F)(F)CCC=O
Ethyl trifluoroacetate
CF3C(O)OCH2CH3
383-63-1
F(F)(F)CC(=O)CC
4,4,4-Triflurobutanol
CF3(CH2)2CH2OH
461-18-7
***
CHF2CF2OCH2CH3
***
F(F)CC(F)(F)OCC
2,2,2-trifluoroethyl trifluoroacetate
CF3C(O)OCH2CF3
407-38-5
F(F)(F)CC(=O)CC(F)(F)F
***
CHF2OCH2CF2CHF2
***
***
2,2,2-trifluoroethyl ether
CF3CH2OCH2CF3
333-36-8
***
2,2,3,4,4,4-pentafluoro-butanol
CF3CHFCF2CH2OH
***
CF3CHFCF2OCH3
***
F(F)(F)CC(F)C(F)(F)OC
2,2,3,3,4,4,4-Heptafluorobutaldehyde
CF3CF2CF2CHO
***
(F)(F)CF(F)CF(F)CFC(=O)
Heptafluorobutanoic acid
CF3CF2CF2C(O)OH
375-22-4
OC(C(F)(F)C(F)(F)C(F)(F)F)=O
1,1,2,2-tetrafluoroethyl, 2,2,2-trifluoroethyl eth
CHF2CF2OCH2CF3
406-78-0
(F)(F)CC(F)(F)OCC(F)(F)(F)
1,1,1,2,2-pentafluoro-3-difluoro methoxypropane
CHF2OCH2CF2CF3
***
F(F)COC(F)(F)CF(F)(F)
2,2,3,3,4,4,4-Heptafluoro-1-butanol
CF3CF2CF2CH2OH
***
F(F)(F)CC(F)(F)C(F)(F)CO
***
CHF2CF2OCHFCF3
***
***
***
(CF3)2CHOCHF2
***
***
2-Trifluoromethyl-(1,1,1,3,3,3)-hexafluoropropane
CF3OC(CF3)2H
***
***
***
CF3OCF2CHFCF3
***
***
2-methyl propanoyl chloride
(CH3)2CHC(O)Cl
79-30-1
CC(C)C(Cl)=O
Ethyl Chlorodifluoroacetate
CF2ClC(O)OCH2CH3
***
Cl(F)(F)CC(=O)OCC
***
CH2=CHCH2OCF2CHF2
***
C=CCOC(F)(F)C(F)F
2,2,3,3,4,4,5,5,5-Nonafluoropentaldehyde
CF3CF2CF2CF2CHO
***
(F)(F)CF(F)CF(F)CF(F)CFC(=O)
2,2,3,3,3,4,4,5,5,5-nonafluoropentanoic acid
CF3CF2CF2CF2C(O)OH
2706-90-3
FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)F
2,2,3,3,4,4,5,5,5-Nonafluoro-1-pentanol
CF3CF2CF2CF2CH2OH
***
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)CO
***
CF3CHFCF2OCH2CF3
***
***
HFE-7100
n-C4F9OCH3
***
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)OC
n-pentanoyl chloride
C5H9OCl
638-29-9
ClC(=O)CCCC
trimethyl acetyl chloride
(CH3)3CC(O)Cl
3282-30-2
CC(C)(C)C(Cl)=O
3,3,4,4,5,5,6,6,6-hexanal
CF3CF2CF2CF2CH2CHO
HFE-7200
n-C4F9OCH2CH3
***
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)OC
***
CF3CHFCF2OCH2CF2CHF2
***
***
Perfluoro-(4-methylpentan-3-one)
C2F5C(O)CF(CF3)2
C(C(C(=O)C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)(F)F
***
HCF2O(CF2CF2O)2CF2H
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptaldehyd
CF3(CF2)5CHO
***
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanol
CF3(CF2)5CH2OH
***
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
C6F13CH2CHO
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(=O)
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol
C6F13CH2CH2OH
647-42-7
***
***
HCF2O(CF2CF2O)3CF2H
2-Trifluoromethyl-3-ethoxydodecafluorohexane
n-C3F7CF(OC2H5)CF(CF3)2
***
***
***
HCF2O(CF2CF2O)4CF2H
3-Bromobutan-2-ol
CH3CH(OH)CH(Br)CH3
***
CC(O)C(Br)C
Compound Name
Formula
Cas
Smiles
Nitromethane-d3
CD3NO2
13031-32-8
[2H]C([2H])([2H])[N+]([O-])=O
Nitromethane
CH3NO2
***
C[N+](=O)[O-]
Methyl Nitrite
CH3ONO
624-91-9
CON=O
Methyl Nitrate
CH3ONO2
598-58-3
CO[N+](=O)[O-]
Chloropicrin
CCl3NO2
76-06-2
ClC(Cl)(Cl)[N+]([O-])=O
Nitroethene
CH2=CHNO2
***
C=C[N+](=O)[O-]
Peroxyacetyl Nitrate
CH3C(O)OONO2
2278-22-0
CC(O)O[N+](=O)[O-]
N-Methylformamide
CH3NHC(O)H
123-39-7
O=CNC
Nitroethane
CH3CH2NO2
***
CC[N+](=O)[O-]
Ethyl Nitrite
CH3CH2ONO
109-95-5
CCON=O
Ethyl Nitrate
CH3CH2ONO2
625-58-1
CCO[N+](=O)[O-]
Nitrosodimethylamine
(CH3)2NNO
62-75-9
O=NN(C)C
Dimethylnitramine
(CH3)2NNO2
4164-28-7
[O-][N+](=O)N(C)C
Nitropropene
CH2=CHCH2NO2
***
C=CC[N+](=O)[O-]
Alpha-nitrooxy acetone
CH3C(O)CH2ONO2
***
CC(O)CO[N+](=O)[O-]
Peroxypropionyl Nitrate
C2H5C(O)O2NO2
5796-89-4
CCC(O)O[N+](=O)[O-]
1,2-propandiol dinitrate
CH3CH(ONO2)CH2ONO2
***
CC(O[N+](=O)[O-])C(O[N+](=O)[O-])
N,N-Dimethylformamide
(CH3)2NC(O)H
68-12-2
O=CN(C)C
N-Methylacetamide
CH3NHC(O)CH3
79-16-3
CC(=O)NC
2-Nitropropane
CH3CHNO2CH3
***
CC(C)[N+](=O)[O-]
1-Nitropropane
CH3CH2CH2NO2
***
CCC[N+](=O)[O-]
n-Propyl Nitrite
CH3CH2CH2ONO
***
CCCON=O
i-Propyl Nitrate
CH3CH(ONO2)CH3
1712-64-7
O=[N+]([O-])OC(C)C
n-Propyl Nitrate
CH3CH2CH2ONO2
627-13-4
CCCO[N+](=O)[O-]
1-Nitrooxy-2-propanol
CH3CH(OH)CH2ONO2
***
CC(O)CO[N+](=O)[O-]
2-Nitrooxy-1-propanol
CH3CH(ONO2)CH2OH
***
CC(O[N+](=O)[O-])CO
Peroxymethacrylic nitric anhydride
CH2=C(CH3)C(O)OONO2
***
C=C(C)C(O)O[N+](=O)[O-]
3,4-dinitrooxy-1-butene
CH2(ONO2)CH(ONO2)CH=CH2
***
C(O[N+](=O)[O-])CC(O[N+](=O)[O-])C=C
cis-1,4-dinitrooxy-2-butene
CH2(ONO2)CH=CHCH2ONO2
***
C(O[N+](=O)[O-])C=CC(O[N+](=O)[O-])
3-nitrooxy-2-butanone
CH3CH(ONO2)C(O)CH3
***
CC(O[N+](=O)[O-])C(O)C
1-nitrooxy-2-butanone
CH3CH2C(O)CH2ONO2
***
CCC(O)CO[N+](=O)[O-]
4-Nitrooxy-1-butanol-2-ene
CH2(ONO2)CH=CHCH2OH
***
C(O[N+](=O)[O-])C=CCO
1-Nitrooxy-2-butanol-3-ene
CH2=CHCH(OH)CH2(ONO2)
***
C=CC(O)CO[N+](=O)[O-]
1,2-butandiol dinitrate
CH3CH2CH(ONO2)CH2ONO2
***
CCC(O[N+](=O)[O-])C(O[N+](=O)[O-])
1,4-Butyl dinitrate
CH2(ONO2)CH2CH2CH2(ONO2)
***
C(O[N+](=O)[O-])CCCCCO
2,3-butandiol dinitrate
CH3CH(ONO2)CH(ONO2)CH3
***
CC(O[N+](=O)[O-])C(O[N+](=O)[O-])C
N,N-Dimethylacetamide
(CH3)2NC(O)CH3
127-19-5
O=C(N(C)C)C
terahydro-1,4-oxazine
C4H9NO
C1COCCN1
N-Methylpropionamide
CH3NHC(O)CH2CH3
1187-58-2
CCC(=O)NC
1-Nitrobutane
CH3CH2CH2CH2NO2
***
CCCC[N+](=O)[O-]
2-Methyl-2-propyl Nitrite
(CH3)3CONO
***
C(C)(C)CON=O
2-Methyl-1-propyl Nitrite
(CH3)2CHCH2ONO
***
C(C)CCON=O
2-Butyl Nitrite
CH3CH2CH(ONO)CH3
***
CCC(C)ON=O
n-Butyl Nitrite
CH3CH2CH2CH2ONO
***
CCCCON=O
Iso-Butyl Nitrate
(CH3)2CHCH2ONO2
543-29-3
C(C)CCO[N+](=O)[O-]
2-Butyl Nitrate
CH3CH2CH(ONO2)CH3
924-52-7
CC(C)CO[N+](=O)[O-]
n-Butyl Nitrate
CH3CH2CH2CH2ONO2
928-45-0
CCCCO[N+](=O)[O-]
4-Nitrooxy-1-butanol
CH2(ONO2)CH2CH2CH2OH
***
C(O[N+](=O)[O-])CCCO
4-Nitrooxy-2-butanol
CH3CH(OH)CH2CH2ONO2
***
CC(O)CCO[N+](=O)[O-]
3-Nitrooxy-1-butanol
CH3CH(ONO2)CH2CH2OH
***
CC(O[N+](=O)[O-])CCO
1-Nitrooxy-2-butanol
CH3CH2CH(OH)CH2ONO2
***
CCC(O)C(O[N+](=O)[O-])
2-Nitrooxy-1-butanol
CH3CH2CH(ONO2)CH2OH
***
CCC(O[N+](=O)[O-])CO
2-Amino-2-methyl-1-propanol
(CH3)2C(NH2)CH2OH
124-68-5
OCC(N)(C)C
2-Dimethylaminoethanol
(CH3)2NCH2CH2OH
108-01-0
OCCN(C)C
N-Formyl pyrrolidinone
HC(O)N(CH2)3C(O)
***
O=CN1CCCC1(=O)
N-Methyl succinimide
CH3NC(O)C(O)(CH2)2
***
CNC(=O)C(=O)CC1
N-Methyl pyrrolidinone
CH3N(CH2)3C(O)
872-50-4
CN1CCC1(=O)
trans-2-Hydroxycyclopentyl-1-nitrate
C5H9O4N
***
***
N,N-Dimethylpropionamide
(CH3)2NC(O)CH2CH3
758-96-3
CCC(=O)N(C)C
1-Nitropentane
CH3CH2CH2CH2CH2NO2
***
CCCCC[N+](=O)[O-]
n-Pentyl Nitrite
CH3CH2CH2CH2CH2ONO
***
CCCCCON=O
3-Methyl-1-butyl Nitrate
(CH3)2CHCH2CH2ONO2
***
C(C)CCCO[N+](=O)[O-]
2-Methyl-1-butyl Nitrate
CH3CH2CH(CH3)CH2ONO2
***
CCC(C)CO[N+](=O)[O-]
3-Methyl-2-butyl Nitrate
(CH3)2CHCH(CH3)ONO2
***
C(C)CC(C)O[N+](=O)[O-]
2,2-Dimethyl-1-propyl Nitrate
(CH3)3CCH2ONO2
926-42-1
C(C)(C)CCO[N+](=O)[O-]
3-Pentyl Nitrate
CH3CH2CH(ONO2)CH2CH3
***
CCC(CC)O[N+](=O)[O-]
2-Pentyl Nitrate
CH3CH2CH2CH(ONO2)CH3
***
CCCC(C)O[N+](=O)[O-]
1-Pentyl Nitrate
CH3CH2CH2CH2CH2ONO2
***
CCCCCO[N+](=O)[O-]
5-Nitrooxy-2-pentanol
CH3CH(OH)CH2CH2CH2(ONO2)
***
CC(O)CCC(O[N+](=O)[O-])
4-Nitrooxy-1-pentanol
CH3CH(ONO2)CH2CH2CH2OH
***
CC(O[N+](=O)[O-])CCCO
1-Nitrooxy-2-pentanol
CH3CH2CH2CH(OH)CH2(ONO2)
***
CCCC(O)C(O[N+](=O)[O-])
2-Nitrooxy-1-pentanol
CH3CH2CH2CH(ONO2)CH2OH
***
CCCC(O[N+](=O)[O-])CO
Nitrobenzene
C6H5NO2
98-95-3
N(=O)(=O)c(cccc1)c1
2-Nitrophenol
O2NC6H4OH
88-75-5
N(=O)(=O)c(c(O)ccc1)c1
2-Oxo-cyclohexyl-1-nitrate
C6H9O4N
***
***
3-Methyl-2-pentyl Nitrate
CH3CH2CH(CH3)CH(ONO2)CH3
***
CCC(C)C(C)O[N+](=O)[O-]
2-Methyl-2-pentyl Nitrate
CH3CH2CH2C(ONO2)(CH3)2
***
CCCC(C)(C)O[N+](=O)[O-]
3-Hexyl Nitrate
CH3(CH2)2CH(ONO2)CH2CH3
***
CCCC(CC)O[N+](=O)[O-]
2-Hexyl Nitrate
CH3(CH2)3CH(CH3)ONO2
***
CCCCC(C)O[N+](=O)[O-]
6-Nitrooxy-1-hexanol
CH2(ONO2)CH2CH2CH2CH2CH2OH
***
C(O[N+](=O)[O-])CCCCCO
3-Nitrotoluene
CH3C6H4NO2
99-08-1
N(=O)(=O)c(cccc1C)c1
1-Nitrocyclohexene
c-C6H9NO2
***
C1CCCCC1[N+](=O)[O-]
trans-1-Methylcyclohexyl-1,2-dinitrate
C7H12O6N
***
***
3-Heptyl Nitrate
CH3(CH2)3CH(ONO2)CH2CH3
***
CCCCC(CC)O[N+](=O)[O-]
2-Heptyl Nitrate
CH3(CH2)3CH2CH(ONO2)CH3
***
CCCCCC(C)O[N+](=O)[O-]
1,1,4-trimethyl-3-oxapentyl nitrate
(CH3)2CHOCH2C(CH3)2(ONO2)
Cyclohexyl Nitrate
cyclo-[CH2(CH2)4CH]ONO2
2108-66-9
C1CCCCC1O[N+](=O)[O-]
3-Octyl Nitrate
CH3(CH2)4CH(ONO2)CH2CH3
***
CCCCCC(CC)O[N+](=O)[O-]
2-Nitronaphthalene
C10H7NO2
581-89-5
O=N(=O)c2ccc1ccccc1c2
1-Nitronaphthalene
C10H7NO2
86-57-7
N(=O)(=O)c(c(c(ccc1)cc2)c1)c2
2-Methyl-1-Nitronaphthalene
CH3C10H6NO2
881-03-8
O=N(=O)c(c(c(ccc1)cc2)c1)c2C
Compound Name
Formula
Cas
Smiles
Compound Name
Formula
Cas
Smiles
Formaldehyde
HCHO
50-00-0
C=O
Formic acid
HC(O)OH
64-18-6
C(O)O
Methanol
CH3OH
67-56-1
OC
Methyl hydroperoxide
CH3OOH
3031-73-0
COO
Formyl fluoride
HC(O)F
1493-02-3
FC(H)=O
glyoxal
(CHO)2
107-22-2
O=CC=O
Acetaldehyde
CH3CHO
75-07-0
O=CC
Acetic acid
CH3C(O)OH
64-19-7
CC(=O)O
Methyl formate
HC(O)OCH3
107-31-3
O=COC
Glycolaldehyde
HOCH2CHO
141-46-8
OCC=O
Peracetic acid
CH3C(O)OOH
79-21-0
CC(=O)OO
Ethanol
CH3CH2OH
64-17-5
OCC
Dimethyl ether
CH3OCH3
115-10-6
O(C)C
1,2-Ethanediol
HOCH2CH2OH
107-21-1
OCCO
Ethyl hydroperoxide
C2H5OOH
3031-74-1
CCOO
Methoxy methylhydroperoxide
CH3OCH2OOH
Nitrosodimethylamine
(CH3)2NNO
62-75-9
O=NN(C)C
Dimethylnitramine
(CH3)2NNO2
4164-28-7
[O-][N+](=O)N(C)C
2,2,2-Trifluoroacetic acid
CF3C(O)OH
76-05-1
FC(F)(F)C(O)=O
1,1,1,2-tetrafluoroethane
CHF2OCHF2
C(OC(F)(F)[H])(F)(F)[H]
Methyl chloroformate
ClC(O)OCH3
79-22-1
O=C(Cl)OC
Chlorodimethyl ether
CH3OCH2Cl
107-30-2
COC(Cl)
Methylglyogal
CH3C(O)CHO
78-98-8
CC(=O)C(=O)
Pyruvic acid
CH3C(O)C(O)OH
127-17-3
CC(=O)C(=O)O
Acetic formic anhydride
CH3C(O)OC(O)H
2258-42-6
CC(=O)OC=O
Peroxypropionyl Nitrate
C2H5C(O)O2NO2
5796-89-4
CCC(O)O[N+](=O)[O-]
Acetone
CH3C(O)CH3
67-64-1
O=C(C)C
Propanal
CH3CH2CHO
123-38-6
O=CCC
Hydroxyacetone
CH3C(O)CH2OH
116-09-6
CC(=O)CO
Methyl acetate
CH3C(O)OCH3
79-20-9
O=C(OC)C
3-Hydroxypropanal
HOCH2CH2CHO
***
C(O)CC=O
2-Hydroxypropanal
CH3CH(OH)CHO
598-35-6
CC(O)C=O
Ethyl formate
HC(O)OC2H5
109-94-4
O=COCC
1,3-Dioxolane
C3H6O2
646-06-0
O(CCO1)C1
Propionic acid
CH3CH2C(O)OH
79-09-4
CCC(=O)O
Dimethyl carbonate
CH3OC(O)OCH3
616-38-6
O=C(OC)OC
Methoxymethyl formate
HC(O)OCH2OCH3
4382-75-6
O=COCOC
1,3,5-Trioxane
C3H6O3
110-88-3
C1OCOCO1
2-Propanol
(CH3)2CHOH
67-63-0
OC(C)C
1-Propanol
CH3CH2CH2OH
71-23-8
OCCC
Methyl ethyl ether
CH3OC2H5
540-67-0
CCOC
1,2-Propanediol
HOCH2CH(OH)CH3
57-55-6
OCC(O)C
Dimethoxy methane
CH3OCH2OCH3
109-87-5
COCOC
2-Methoxyethanol
CH3OCH2CH2OH
109-86-4
COCCO
3,3,3-trifluoropropanal
CF3CH2CHO
460-40-2
FC(F)(F)CCC=O
1,1,1 trifluoro-2-propanol
CF3CH(OH)CH3
17556-48-8
CC(C(F)(F)F)O
2,2,3,3-tetrafluoro-propanol
CHF2CF2CH2OH
Pentafluoropropionic acid
CF3CF2C(O)OH
Cyclobutanone
C4H6O
1191-95-3
[-CC(=O)CC-]
2,3-butadione
CH3C(O)C(O)CH3
431-03-8
CC(=O)C(=O)C
Methyl pyruvate
CH3C(O)C(O)OCH3
600-22-6
CC(=O)C(=O)OC
Propionic formic anhydride
CH3CH2C(O)OC(O)H
C(=O)OC(=O)CC
Tetrahydrofuran
C4H8O
109-99-9
O(CCC1)C1
2-Butanone
CH3C(O)CH2CH3
78-93-3
O=C(CC)C
2-Methylpropanal
(CH3)2CHCHO
78-84-2
O=CC(C)C
Butanal
CH3CH2CH2CHO
123-72-8
O=CCCC
iso-propyl formate
HC(O)OCH(CH3)2
625-55-8
CC(C)OC=O
1-Hydroxy-3-butanone
CH3C(O)CH2CH2OH
590-90-9
O=C(CCO)C
Methyl propionate
C2H5C(O)OCH3
554-12-1
CCC(=O)OC
3-Hydroxy-2-butanone
CH3C(O)CH(OH)CH3
513-86-0
O=C(C(O)C)C
1-Hydroxy-2-butanone
CH3CH2C(O)CH2OH
5077-67-8
O=C(CO)CC
Ethyl acetate
CH3C(O)OC2H5
141-78-6
O=C(OCC)C
2-Hydroxy-2-methylpropanal
(CH3)2C(OH)CHO
***
CC(C)(O)C=O
n-Propyl formate
HC(O)OC3H7
110-74-7
O=COCCC
1,4-Dioxane
C4H8O2
123-91-1
O(CCOC1)C1
3-Hydroxybutanal
CH3CH(OH)CH2CHO
107-89-1
CCC(O)C=O
2-Hydroxybutanal
CH3CH2CH(OH)CHO
***
CC(O)CC=O
1,3-Dioxane
C4H8O2
505-22-6
O1COCCC1
isobutiric acid
(CH3)2CHC(O)OH
79-31-2
CC(C)C(=O)O
Methoxyethyl formate
HC(O)OCH2CH2OCH3
Methoxymethyl acetate
CH3C(O)OCH2OCH3
4382-76-7
O=C(OCOC)C
Ethoxymethyl formate
HC(O)OCH2OCH2CH3
terahydro-1,4-oxazine
C4H9NO
C1COCCN1
2-Methyl-1-propanol
(CH3)2CHCH2OH
78-83-1
OCC(C)C
2-Butanol
CH3CH(OH)CH2CH3
78-92-2
OC(CC)C
1-Butanol
CH3CH2CH2CH2OH
71-36-3
OCCCC
Diethyl ether
C2H5OC2H5
60-29-7
O(CC)CC
2-Methyl-2-propanol
(CH3)3COH
75-65-0
OC(C)(C)C
1,-3-Butanediol
HOCH2CH2CH(OH)CH3
107-88-0
C(O)CC(O)C
2,3-Butanediol
CH3CH(OH)CH(OH)CH3
513-85-9
CC(O)C(O)C
1,2-Butanediol
HOCH2CH(OH)CH2CH3
584-03-2
OCC(O)CC
Dimethoxy ethane
CH3OCH2CH2OCH3
110-71-4
COCCOC
1-Methoxy-2-propanol
CH3OCH2CH(OH)CH3
107-98-2
O(CC(O)C)C
1,1-Dimethoxyethane
CH3CH(OCH3)2
534-15-6
O(C(OC)C)C
2-Ethoxyethanol
CH3CH2OCH2CH2OH
110-80-5
CCOCCO
tert-butyl hydroperoxide
(CH3)3COOH
75-91-2
CC(C)(C)OO
Trimethoxymethane
(CH3O)3CH
149-73-5
O(C(OC)OC)C
4,4,4-Triflurobutanol
CF3(CH2)2CH2OH
461-18-7
2,2,3,4,4,4-pentafluoro-butanol
CF3CHFCF2CH2OH
2,2,2-trifluoroethyl ether
CF3CH2OCH2CF3
333-36-8
***
Heptafluorobutanoic acid
CF3CF2CF2C(O)OH
375-22-4
OC(C(F)(F)C(F)(F)C(F)(F)F)=O
2-methyl propanoyl chloride
(CH3)2CHC(O)Cl
79-30-1
CC(C)C(Cl)=O
Cyclopentanone
C5H8O
120-92-3
[C(=O)CCCC]
2,3-Pentanedione
CH3C(O)C(O)C2H5
600-14-6
O=C(C(=O)CC)C
2,4-pentanedione
CH3C(O)CH2C(O)CH3
123-54-6
CC(=O)CC(=O)C
Tetrahydropyran
C5H10O
142-68-7
O(CCCC1)C1
3-Methyl-2-butanone
(CH3)2CHC(O)CH3
563-80-4
O=C(C(C)C)C
3-Pentanone
C2H5C(O)C2H5
96-22-0
O=C(CC)CC
2-Pentanone
CH3C(O)CH2CH2CH3
107-87-9
O=C(CCC)C
2,2-Dimethylpropanal
(CH3)3CCHO
630-19-3
O=CC(C)(C)C
3-Methylbutanal
(CH3)2CHCH2CHO
590-86-3
O=CCC(C)C
2-Methylbutanal
CH3CH2CH(CH3)CHO
96-17-3
O=CC(CC)C
Pentanal
CH3(CH2)3CHO
110-62-3
O=CCCCC
2-Methyltetrahydrofuran
C5H10O
96-47-9
O(C(CC1)C)C1
Cyclopentanol
C5H9OH
96-41-3
OC(CCC1)C1
Methyl isobutyrate
(CH3)2CHC(O)OCH3
547-63-7
O=C(OC)C(C)C
Methyl butyrate
C3H7C(O)OCH3
623-42-7
CCCC(=O)OC
3-Hydroxy-3-methyl-2-butanone
(CH3)2C(OH)C(O)CH3
115-22-0
O=C(C(O)(C)C)C
4-Methyl-1,3-dioxane
C5H10O2
1120-97-4
O1COC(C)CC1
1-Hydroxy-2-methyl-3-butanone
HOCH2CH(CH3)C(O)CH3
***
OCC(C)C(=O)C
Ethyl propionate
C2H5C(O)OCH2CH3
105-37-3
O=C(OCC)CC
n-Propyl acetate
CH3C(O)OCH2CH2CH3
109-60-4
O=C(OCCC)C
Isopropyl Acetate
CH3C(O)OCH(CH3)2
108-21-4
O=C(OC(C)C)C
tert-Butyl Formate
HC(O)OC(CH3)3
762-75-4
O=COC(C)(C)C
n-Butyl formate
HC(O)OC4H9
592-84-7
O=COCCCC
1,3-Dioxepane
C5H10O2
***
C1CCOCOC1
Methoxyethyl acetate
CH3C(O)OCH2CH2OCH3
Ethoxyethyl formate
HC(O)OCH2CH2OC2H5
Ethoxymethyl acetate
CH3C(O)OCH2OC2H5
Methyl n-butyl ether
C4H9OCH3
628-28-4
O(C)CCCC
Methyl tert-butyl ether
CH3OC(CH3)3
1634-04-4
O(C(C)(C)C)C
2,2-Dimethyl-1-propanol
(CH3)3CCH2OH
75-84-3
C(C(C)(C)C)O[H]
3-Methyl-2-butanol
CH3CH(OH)CH(CH3)2
598-75-4
OC(C(C)C)C
3-Methyl-1-butanol
(CH3)2CHCH2CH2OH
123-51-3
(C)(C)CCCO
2-Methyl-2-butanol
(CH3)2C(OH)CH2CH3
75-85-4
OC(CC)(C)C
3-Methyl-1-butanol
(CH3)2CHCH2CH2OH
123-51-3
(C)(C)CCCO
3-Pentanol
CH3CH2CH(OH)CH2CH3
584-02-1
OC(CC)CC
2-Pentanol
CH3CH(OH)CH2CH2CH3
6032-29-7
OC(CCC)C
1-Pentanol
CH3CH2CH2CH2CH2OH
71-41-0
OCCCCC
2-Isopropoxyethanol
(CH3)2CHOCH2CH2OH
109-59-1
O(C(C)C)CCO
2-propoxyethanol
CH3CH2CH2OCH2CH2OH
2807-30-9
CCCOCCO
3-Methoxy-1-butanol
CH3CH(OCH3)CH2CH2OH
2517-43-3
O(C(CCO)C)C
Diethoxy methane
CH3CH2OCH2OCH2CH3
462-95-3
CCOCOCC
3-Ethoxy-1-propanol
C2H5O(CH2)3OH
111-35-3
CCOCCCO
1,2-Dimethoxypropane
CH3CH(OCH3)CH2OCH3
7778-85-0
COCC(OC)C
2,2-Dimethoxypropane
(CH3)2C(OCH3)2
77-76-9
O(C(OC)(C)C)C
Dimethoxypropane
C5H12O2
***
COCCCOC
2,2,3,3,4,4,5,5,5-Nonafluoropentaldehyde
CF3CF2CF2CF2CHO
***
(F)(F)CF(F)CF(F)CF(F)CFC(=O)
2,2,3,3,3,4,4,5,5,5-nonafluoropentanoic acid
CF3CF2CF2CF2C(O)OH
2706-90-3
FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)F
trimethyl acetyl chloride
(CH3)3CC(O)Cl
3282-30-2
CC(C)(C)C(Cl)=O
5-Hexen-2-one
CH2=CHCH2CH2C(O)CH3
109-49-9
C=CCCC(=O)CH3
Cyclohexanone
C6H10O
108-94-1
[C(=O)CCCCC]
2,5-hexanedione
CH3C(O)CH2CH2C(O)CH3
110-13-4
CC(=O)CCC(=O)C
Ethylene glycol diacetate
CH3C(O)O(CH2)2OC(O)CH3
111-55-7
CC(O)OCCOC(O)C
3,3-Dimethyl-2-butanone
(CH3)3CC(O)CH3
75-97-8
O=C(C(C)(C)C)C
4-Methyl-2-pentanone
CH3C(O)CH2CH(CH3)2
108-10-1
O=C(CC(C)C)C
3-Hexanone
CH3CH2C(O)CH2CH2CH3
589-38-8
O=C(CCC)CC
2-Hexanone
CH3C(O)CH2CH2CH2CH3
591-78-6
O=C(CCCC)C
2-Ethylbutanal
(C2H5)2CHCHO
97-96-1
O=CC(CC)CC
3,3-Dimethylbutanal
(CH3)3CCH2CHO
2987-16-8
C(=O)CC(C)(C)C
4-Methylpentanal
CH3CH(CH3)CH2CH2CHO
1119-16-0
CC(C)CCC=O
3-Methylpentanal
CH3CH2CH(CH3)CH2CHO
15877-57-3
O=CCC(C)CC
2-Methylpentanal
C2H5CH(CH3)CH2CHO
123-15-9
O=CC(CCC)C
Hexanal
CH3(CH2)4CHO
66-25-1
O=CCCCCC
Cyclohexanol
C6H11OH
108-93-0
C1(CCCCC1)OC
Oxepane
C6H12O
592-94-9
O1CCCCCC1
Methyl pentanoate
C4H9C(O)OCH3
624-24-8
CCCCC(=O)OC
4-Hydroxy-4-methyl-2-pentanone
(CH3)2C(OH)CH2C(O)CH3
123-42-2
O=C(CC(O)(C)C)C
Ethyl butyrate
C3H7C(O)OCH2CH3
105-54-4
CCCC(=O)OCC
4-Hydroxy-3-hexanone
CH3CH2C(O)CH(OH)CH2CH3
4984-85-4
OC(CC)C(=O)CC
n-Propyl propionate
C2H5C(O)OCH2CH2CH3
106-36-5
O=C(OCCC)CC
tert-amyl formate
CH3CH2C(CH3)2OC(O)H
tert-Butyl acetate
CH3C(O)OC(CH3)3
540-88-5
O=C(OC(C)(C)C)C
sec-Butyl acetate
CH3C(O)OCH(CH3)C2H5
105-46-4
O=C(OC(CC)C)C
iso-Butyl acetate
CH3C(O)OCH2CH(CH3)2
110-19-0
O=C(OCC(C)C)C
n-Butyl acetate
CH3C(O)OCH2CH2CH2CH3
123-86-4
O=C(OCCCC)C
Methyl-2-methyl-butanoate
CH3CH2CH(CH3)C(O)OCH3
868-57-5
CCC(C)C(=O)OC
2-Ethoxyethyl acetate
CH3C(O)OCH2CH2OCH2CH3
111-15-9
2-hydroxy-2-methylpropyl acetate
CH3C(O)OCH2C(OH)(CH3)2
Ethyl n-butyl ether
C4H9OC2H5
628-81-9
O(CC)CCCC
Di-isopropyl ether
(CH3)2CHOCH(CH3)2
108-20-3
CC(C)OC(C)C
Tert-amyl methyl ether
CH3OC(CH3)2C2H5
994-05-8
COC(C)(C)CC
Ethyl tert-butyl ether
C2H5OC(CH3)3
637-92-3
O(C(C)(C)C)CC
Butyl ethyl ether
C2H5OC4H9
628-81-9
O(CC)CCCC
Di-n-propyl ether
C3H7OC3H7
111-43-3
O(CCC)CCC
2,3-Dimethyl-2-butanol
(CH3)2C(OH)CH(CH3)2
594-60-5
CC(O)(C)C(C)C
4-Methyl-2-pentanol
CH3CH(OH)CH2CH(CH3)2
108-11-2
OC(CC(C)C)C
2-Methyl-2-pentanol
CH3C(CH3)(OH)CH2CH2CH3
590-36-3
OC(CCC)(C)C
2-Hexanol
CH3CH(OH)CH2CH2CH2CH3
626-93-7
OC(CCCC)C
1-Hexanol
CH3CH2CH2CH2CH2CH2OH
111-27-3
OCCCCCC
2-Methyl-2,4-pentanediol
CH3C(CH3)(OH)CH2CH(OH)CH3
107-41-5
CC(C)(O)CC(O)C
Diethoxy ethane
CH3CH2OCH2CH2OCH2CH3
629-14-1
CCOCCOCC
2-Butoxyethanol
CH3CH2CH2CH2OCH2CH2OH
111-76-2
CCCCOCCO
Dimethoxybutane
C6H14O2
***
COCCCCOC
1,1,3-Trimethoxypropane
C6H14O3
14315-97-0
COC(OC)CCOC
2-Methoxyethylether
C6H14O3
111-96-6
COCCOCCOC
Diethylene glycol ethyl ether
CH3CH2OCH2CH2OCH2CH2OH
111-90-0
CCOCCOCCO
3,3,4,4,5,5,6,6,6-hexanal
CF3CF2CF2CF2CH2CHO
Perfluoro-(4-methylpentan-3-one)
C2F5C(O)CF(CF3)2
C(C(C(=O)C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)(F)F
***
HCF2O(CF2CF2O)2CF2H
Cyclohexanol
c-C6H11OH
108-93-0
OC(CCCC1)C1
3-Ethoxyacrylic Acid Ethyl Ester
CH3CH2OC(O)CH=CHOCH2CH3
1001-26-9
CCOC(=O)C=COCC
2,4-Dimethyl-3-pentanone
(CH3)2CHC(O)CH(CH3)2
565-80-0
O=C(C(C)C)C(C)C
5-Methyl-2-hexanone
(CH3)2CHCH2CH2C(O)CH3
110-12-3
O=C(CCC(C)C)C
2-Heptanone
CH3C(O)CH2CH2CH2CH2CH3
110-43-0
O=C(CCCCC)C
Heptanal
CH3(CH2)5CHO
111-71-7
O=CCCCCCC
n-butyl propionate
C2H5C(O)O(CH2)3CH3
590-01-2
CCCCOC(=O)CC
Methyl hexanoate
C5H11C(O)OCH3
106-70-7
CCCCCC(=O)OC
n-Propyl butyrate
C3H7C(O)OCH2CH2CH3
105-66-8
O=C(OCCC)CCC
tert-amyl acetate
CH3CH2C(CH3)2OC(O)CH3
n-Pentyl acetate
CH3C(O)OCH2CH2CH2CH2CH3
628-63-7
O=C(OCCCCC)C
isopropyl isobutyrate
(CH3)2CHC(O)OCH(CH3)2
617-50-5
CC(C)C(=O)OC(C)C
Ethyl 3-ethoxypropionate
CH3CH2OCH2CH2C(O)OCH2CH3
763-69-9
O=C(OCC)CCOCC
Isobutyl isopropyl ether
(CH3)2CHOCH2CH(CH3)2
108-20-3
CC(COCC(C)C)C
2,4-Dimethyl-2-pentanol
(CH3)2C(OH)CH2CH(CH3)2
625-06-9
CC(O)(C)CC(C)C
1-Heptanol
CH3CH2CH2CH2CH2CH2CH2OH
111-70-6
OCCCCCCC
4-Heptanol
CH3CH2CH2CH(OH)CH2CH2CH3
589-55-9
CCCC(CCC)O[H]
Di-iso-propoxy methane
(CH3)2CHOCH2OCH(CH3)2
***
C(C)COCOC(C)C
Di-n-propoxy methane
CH3CH2CH2OCH2OCH2CH2CH3
***
CCCOCOCCC
2,2-Diethoxypropane
(CH3)2C(OC2H5)2
126-84-1
O(C(OCC)(C)C)CC
1-butoxy-2-propanol
C4H9OCH2CH(OH)CH3
5131-66-8
CCCCOCC(O)C
Methyl cyclohexane carboxylate
C6H11C(O)OCH3
4630-82-4
COC(=O)C1CCCCC1
2-Octanone
CH3C(O)CH2CH2CH2CH2CH2CH3
111-13-7
O=C(CCCCCC)C
n-Butyl butyrate
C3H7C(O)O(CH2)3CH3
109-21-7
O=C(OCCCC)CCC
Methyl heptanoate
CH3(CH2)5C(O)OCH3
106-73-0
CCCCCCC(=O)OC
2-Ethoxyethyl isobutyrate
(CH3)2CHC(O)OCH2CH2OCH2CH3
54396-97-3
O=C(OCCOCC)C
Di-tert-butyl ether
(CH3)3COC(CH3)3
6163-66-2
O(C(C)(C)C)C(C)(C)C
Di-n-butyl ether
C4H9OC4H9
142-96-1
O(CCCC)CCCC
2-ethyl-1-hexanol
CH3CH2CH2CH2CH(C2H5)CH2OH
104-76-7
CCCCC(CC)CO
3,5-Dimethyl-3-hexanol
CH3CH2C(CH3)(OH)CH2CH(CH3)2
4209-91-0
OC(CC(C)C)(CC)C
1-Octanol
CH3CH2CH2CH2CH2CH2CH2CH2OH
111-87-5
OCCCCCCCC
Diisobutyl Ether
(CH3)2CHCH2OCH2CH(CH3)2
628-55-7
C(C)CCOCC(C)C
2-Ethoxyethylether
C8H18O3
112-36-7
CCOCCOCCOCC
Diethylene glycol n-butyl ether
CH3CH2CH2CH2OCH2CH2OCH2CH2OH
112-34-5
CCCCOCCOCCO
C6F13CH2CHO
F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(=O)
***
HCF2O(CF2CF2O)3CF2H
Nopinone
C9H14O
24903-95-5
O=C(C(CC1C2)C1(C)C)C2
Sabinaketone
C9H14O
513-20-2
O=C(C(C1(C2)C(C)C)C1)C2
2-Nonanone
CH3C(O)CH2CH2CH2CH2CH2CH2CH3
821-55-6
O=C(CCCCCCC)C
2,6-Dimethyl-4-heptanone
(CH3)2CHCH2C(O)CH2CH(CH3)2
108-83-8
O=C(CC(C)C)CC(C)C
Di-sec-butoxy methane
CH3CH2CH(CH3)OCH2OCH(CH3)CH2CH3
***
CCC(C)OCO(C)CCC
Di-iso-butoxy methane
(CH3)2CHCH2OCH2OCH2CH(CH3)2
***
C(C)CCOCOCC(C)C
Di-n-butoxy methane
CH3CH2CH2CH2OCH2OCH2CH2CH2CH3
***
CCCCOCOCCCC
Caronaldehyde
C10H16O2
***
CC(=O)CC1C(C)(C)C1CC(=O)
Pinonaldehyde
C10H16O2
2704-78-1
CC(=O)C1C(C)(C)C(C1)CC(O)
2-Decanone
CH3(CH2)7C(O)CH3
693-54-9
O=C(CCCCCCCC)C
Di-n-pentyl ether
C5H11OC5H11
693-65-2
O(CCCCC)CCCCC
***
HCF2O(CF2CF2O)4CF2H
Compound Name
Formula
Cas
Smiles
Acrolein
CH2=CHCHO
107-02-8
O=CC=C
Acrylic acid
CH2CHC(O)OH
79-10-7
C=CC(=O)O
2-Propen-1-ol
CH2=CHCH2OH
107-18-6
OCC=C
Methyl vinyl ether
CH3OCH=CH2
107-25-5
O(C=C)C
maleic anhydride
C4H2O3
3H-furan-2-one
C4H4O2
C1C=COC1=O
2(5H)-Furanone
C4H4O2
497-23-4
C1C=CC(O1)=O
Methyl vinyl ketone
CH2=CHC(O)CH3
78-94-4
O=C(C=C)C
Crotonaldehyde
CH3CH=CHCHO
123-73-9
O=CC=CC
Methacrolein
CH2=C(CH3)CHO
78-85-3
O=CC(=C)C
Methyl acrylate
CH2=CHC(O)OCH3
96-33-3
O=C(OC)C=C
Methacrylic acid
CH2C(CH3)C(O)OH
79-41-4
C=C(C)C(O)=O
Vinyl acetate
CH2=CHOC(O)CH3
108-05-4
O=C(OC=C)C
3-Buten-2-ol
CH2=CHCH(OH)CH3
598-32-3
OC(C=C)C
2-Buten-1-ol
CH3CH=CHCH2OH
6117-91-5
OCC=CC
3-Buten-1-ol
CH2=CHCH2CH2OH
627-27-0
OCCC=C
2-methyl-2-propen-1-ol
CH2=C(CH3)CH2OH
513-42-8
C=C(C)CO
Ethyl vinyl ether
C2H5OCH=CH2
109-92-2
O(C=C)CC
5-methyl-3H-furan-2-one
C5H6O2
CC1=CCC(=O)O1
E-3-Penten-2-one
CH3CH=CHC(O)CH3
625-33-2
O=C(C=CC)C
3-Methyl-3-buten-2-one
CH2=C(CH3)C(O)CH3
814-78-8
C=C(C)C(=O)C
Ethyl vinyl ketone
C2H5C(O)CH=CH2
1629-58-9
O=C(C=C)CC
1-Penten-3-one
CH2=CHC(O)CH2CH3
1629-58-9
C=CC(=O)CC
trans-2-Methyl-2-butenal
CH3CH=C(CH3)CHO
497-03-0
CC=C(C)C(=O)
3-Methyl-2-butenal
(CH3)2C=CHCHO
107-86-8
C(C)C=CC(=O)
trans-2-Pentenal
CH3CH2CH=CHCHO
764-39-6
CCC=CC(=O)
Allyl acetate
CH3C(O)OCH2CH=CH2
591-87-7
O=C(OCC=C)C
Vinyl propionate
CH2=CHOC(O)CH2CH3
105-38-4
C=COC(O)CC
Methyl methacrylate
CH2=C(CH3)C(O)OCH3
80-62-6
O=C(OC)C(=C)C
Ethyl acrylate
CH2=CHC(O)OCH2CH3
140-88-5
O=C(OCC)C=C
Isopropenyl acetate
CH3C(O)OC(CH3)=CH2
108-22-5
O=C(OC(=C)C)C
Methyl crotonate
CH3CH=CHC(O)OCH3
623-43-8
O=C(OC)C=CC
2-Methyl-3-buten-2-ol
CH2=CHC(OH)(CH3)2
115-18-4
OC(C=C)(C)C
1-Penten-3-ol
CH2=CHCH(OH)CH2CH3
616-25-1
OC(C=C)CC
cis-2-Penten-1-ol
CH3CH2CH=CHCH2OH
1576-95-0
OCC=CCC
Propyl vinyl ether
C3H7OCH=CH2
764-47-6
O(C=C)CCC
Trans-2-Penten-1-ol
CH3CH2CH=CHCH2OH
1576-96-1
OC/C=C/CC
3-Methyl-3-buten-1-ol
CH2=C(CH3)CH2CH2OH
763-32-6
OCCC(=C)C
3-Methyl-2-buten-1-ol
(CH3)2C=CHCH2OH
556-82-1
CC(C)=CCO
2,4-Hexadienedial,(E,Z)
C6H6O2
O=C\\C=C/C=C/C=O
2,4-hexadienedial,(E,E)
C6H6O2
O=C\\\\\\\\C=C\\\\\\\\C=C\\\\\\\\C=O
E-3-Methyl-3-penten-2-one
CH3CH=C(CH3)C(O)CH3
565-62-8
CC(=O)C(C)=CC
4-Methyl-3-penten-2-one
(CH3)2C=CHC(O)CH3
141-79-7
O=C(C=C(C)C)C
trans-2-Hexenal
CH3CH2CH2CH=CHCHO
6728-26-3
O=CC=CCCC
Ethyl methacrylate
CH2=C(CH3)C(O)OCH2CH3
97-63-2
C=C(C)C(=O)OCC
Methyl-E-2-methyl-2-butenoate
CH3CH=C(CH3)C(O)OCH3
6622-76-0
CC=C(C)C(=O)OC
Methyl-3-methyl-2-butenoate
(CH3)2C=CHC(O)OCH3
924-50-5
C(C)C=CC(=O)OC
Trans-2-Hexen-1-ol
CH3CH2CH2CH=CHCH2OH
928-95-0
OCC=CCCC
Cis-2-Hexen-1-ol
CH3CH2CH2CH=CHCH2OH
928-94-9
OCC=CCCC
Trans-3-Hexen-1-ol
C2H5CH=CHCH2CH2OH
928-97-2
OCCC=CCC
Cis-4-Hexen-1-ol
CH3CH=CHCH2CH2CH2OH
928-91-6
OCCCC=CC
tert-Butyl vinyl ether
(CH3)3COCH=CH2
926-02-3
O(C(C)(C)C)C=C
Iso-Butyl vinyl ether
(CH3)2CHCH2OCH=CH2
109-53-5
O(C=C)CC(C)C
Butyl vinyl ether
C4H9OCH=CH2
111-34-2
O(C=C)CCCC
cis-3-hexen-1-ol
CH3CH2CH=CHCH2CH2OH
928-96-1
OCCC=CCC
2-methyl-2,4-hexadienedial (E,E)
C7H8O2
O=C\\\\C=C\\\\C=C(/C)C=O
4-Methylcyclohex-3-en-1-one
C7H10O
226-065-7
C1CC(C)=CCC1(=O)
(3E)-4-Methylhexa-3,5-dienal
CH2=CHC(CH3)=CHCH2CHO
***
C=CC(C)=CCC(=O)
(3Z)-4-Methylhexa-3,5-dienal
CH2=CHC(CH3)=CHCH2CHO
***
C=CC(C)=CCC(=O)
4-Methylenehex-5-enal
CH2=CHC(=CH2)CH2CH2CHO
***
C=CC(=C)CCC(=O)
trans-2-Heptenal
CH3CH2CH2CH2CH=CHCHO
18829-55-5
CCCCC=CC(=O)
Cis-4-Heptenal
CH3CH2CH=CHCH2CH2CHO
6728-31-0
O=CCCC=CCC
n-Butyl acrylate
CH2=CHC(O)OCH2CH2CH2CH3
141-32-2
C=CC(=O)OCCCC
4-Penten-1-yl acetate
CH2=CHCH2CH2CH2OC(O)CH3
1576-85-8
CC(=O)OCCCC=C
Ethyl 3-ethoxyacrylate
CH3CH2OCH=CHC(O)OCH2CH3
1001-26-9
CCOC=CC(=O)OCC
trans-2-octenal
CH3CH2CH2CH2CH2CH=CHCHO
2363-89-5
CCCCCC=CC(=O)
6-Methyl-5-hepten-2-one
(CH3)2C=CHCH2CH2C(O)CH3
110-93-0
O=C(CCC=C(C)C)C
3,5-dimethyl-1-hexyn-3-ol
(CH3)2CHCH2C(OH)(CH3)CCH
107-54-0
OC(C=C)(CC(C)C)C
cis-3-Hexenyl acetate
CH3C(O)OCH2CH2CH=CHC2H5
3681-71-8
O=C(OCCC=CCC)C
2-Ethoxyethyl methacrylate
CH2=C(CH3)C(O)OCH2CH2OC2H5
2370-63-0
O=C(OCCOCC)C(=C)C
trans-2-nonenal
CH3CH2CH2CH2CH2CH2CH=CHCHO
2463-53-8
CCCCCCC=CC(=O)
Geraniol
C10H18O
106-24-1
CC(C)=CCC/C(C)=C/CO
3,7-Dimethyl-1,6-octadien-3-ol
(CH3)2C=CHCH2CH2C(CH3)(OH)CH=CH2
78-70-6
OC(C=C)(CCC=C(C)C)C
2,6-Dimethyl-7-octen-2-ol
CH2=CHCH(CH3)(CH2)3C(CH3)2OH
18479-58-8
OC(CCCC(C=C)C)(C)C