Unsaturated Oxygenates Exploration

Compounds Ordered by Br, C, Cl, F, H, N, O

Formula : CH2=CHCHO
Name : Acrolein
CAS : 107-02-8
Smiles :O=CC=C
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : CH2CHC(O)OH
Name : Acrylic acid
CAS : 79-10-7
Smiles :C=CC(=O)O
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Cl reactions
O3 reactions
OH reactions

Formula : CH2=CHCH2OH
Name : 2-Propen-1-ol
CAS : 107-18-6
Smiles :OCC=C
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : CH3OCH=CH2
Name : Methyl vinyl ether
CAS : 107-25-5
Smiles :O(C=C)C
InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3
NO3 reactions
OH reactions

Formula : C4H4O2
Name : 2(5H)-Furanone
CAS : 497-23-4
Smiles :C1C=CC(O1)=O
InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
O3 reactions

Formula : CH3CH=CHCHO
Name : Crotonaldehyde
CAS : 123-73-9
Smiles :O=CC=CC
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=C(CH3)CHO
Name : Methacrolein
CAS : 78-85-3
Smiles :O=CC(=C)C
InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=CHC(O)CH3
Name : Methyl vinyl ketone
CAS : 78-94-4
Smiles :O=C(C=C)C
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2C(CH3)C(O)OH
Name : Methacrylic acid
CAS : 79-41-4
Smiles :C=C(C)C(O)=O
InChI=InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
O3 reactions

Formula : CH2=CHC(O)OCH3
Name : Methyl acrylate
CAS : 96-33-3
Smiles :O=C(OC)C=C
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=CHOC(O)CH3
Name : Vinyl acetate
CAS : 108-05-4
Smiles :O=C(OC=C)C
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
O3 reactions

Formula : CH3CH=CHCH2OH
Name : 2-Buten-1-ol
CAS : 6117-91-5
Smiles :OCC=CC
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Representation of 2-methyl-2-propen-1-ol

Formula : CH2=C(CH3)CH2OH
Name : 2-methyl-2-propen-1-ol
CAS : 513-42-8
Smiles :C=C(C)CO
InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3
OH reactions

Formula : CH2=CHCH2CH2OH
Name : 3-Buten-1-ol
CAS : 627-27-0
Smiles :OCCC=C
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
Cl reactions
O3 reactions
OH reactions

Formula : CH2=CHCH(OH)CH3
Name : 3-Buten-2-ol
CAS : 598-32-3
Smiles :OC(C=C)C
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : C2H5OCH=CH2
Name : Ethyl vinyl ether
CAS : 109-92-2
Smiles :O(C=C)CC
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=CHC(O)CH2CH3
Name : 1-Penten-3-one
CAS : 1629-58-9
Smiles :C=CC(=O)CC
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
OH reactions

Formula : (CH3)2C=CHCHO
Name : 3-Methyl-2-butenal
CAS : 107-86-8
Smiles :C(C)C=CC(=O)
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3
O3 reactions

Representation of 3-Methyl-3-buten-2-one

Formula : CH2=C(CH3)C(O)CH3
Name : 3-Methyl-3-buten-2-one
CAS : 814-78-8
Smiles :C=C(C)C(=O)C
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
NO3 reactions

Formula : CH3CH=CHC(O)CH3
Name : E-3-Penten-2-one
CAS : 625-33-2
Smiles :O=C(C=CC)C
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
NO3 reactions
O3 reactions

Formula : C2H5C(O)CH=CH2
Name : Ethyl vinyl ketone
CAS : 1629-58-9
Smiles :O=C(C=C)CC
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
Cl reactions
NO3 reactions
O3 reactions

Representation of trans-2-Methyl-2-butenal

Formula : CH3CH=C(CH3)CHO
Name : trans-2-Methyl-2-butenal
CAS : 497-03-0
Smiles :CC=C(C)C(=O)
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
O3 reactions

Formula : CH3CH2CH=CHCHO
Name : trans-2-Pentenal
CAS : 764-39-6
Smiles :CCC=CC(=O)
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : CH3C(O)OCH2CH=CH2
Name : Allyl acetate
CAS : 591-87-7
Smiles :O=C(OCC=C)C
InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
O3 reactions
OH reactions

Formula : CH2=CHC(O)OCH2CH3
Name : Ethyl acrylate
CAS : 140-88-5
Smiles :O=C(OCC)C=C
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
Cl reactions
OH reactions

Formula : CH3C(O)OC(CH3)=CH2
Name : Isopropenyl acetate
CAS : 108-22-5
Smiles :O=C(OC(=C)C)C
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
O3 reactions
OH reactions

Formula : CH3CH=CHC(O)OCH3
Name : Methyl crotonate
CAS : 623-43-8
Smiles :O=C(OC)C=CC
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3
NO3 reactions

Formula : CH2=C(CH3)C(O)OCH3
Name : Methyl methacrylate
CAS : 80-62-6
Smiles :O=C(OC)C(=C)C
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
NO3 reactions
OH reactions

Formula : CH2=CHOC(O)CH2CH3
Name : Vinyl propionate
CAS : 105-38-4
Smiles :C=COC(O)CC
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h4-6H,2-3H2,1H3
Cl reactions

Formula : CH2=CHCH(OH)CH2CH3
Name : 1-Penten-3-ol
CAS : 616-25-1
Smiles :OC(C=C)CC
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=CHC(OH)(CH3)2
Name : 2-Methyl-3-buten-2-ol
CAS : 115-18-4
Smiles :OC(C=C)(C)C
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : (CH3)2C=CHCH2OH
Name : 3-Methyl-2-buten-1-ol
CAS : 556-82-1
Smiles :CC(C)=CCO
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
NO3 reactions
OH reactions

Formula : CH2=C(CH3)CH2CH2OH
Name : 3-Methyl-3-buten-1-ol
CAS : 763-32-6
Smiles :OCCC(=C)C
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
NO3 reactions
OH reactions

Formula : CH3CH2CH=CHCH2OH
Name : cis-2-Penten-1-ol
CAS : 1576-95-0
Smiles :OCC=CCC
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3
NO3 reactions
O3 reactions
OH reactions

Formula : C3H7OCH=CH2
Name : Propyl vinyl ether
CAS : 764-47-6
Smiles :O(C=C)CCC
InChI=1S/C5H10O/c1-3-5-6-4-2/h4H,2-3,5H2,1H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH3CH2CH=CHCH2OH
Name : Trans-2-Penten-1-ol
CAS : 1576-96-1
Smiles :OC/C=C/CC
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+
OH reactions

Representation of 2,4-hexadienedial,(E,E)

Formula : C6H6O2
Name : 2,4-hexadienedial,(E,E)
CAS :
Smiles :O=C\\\\\\\\C=C\\\\\\\\C=C\\\\\\\\C=O
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1+,4-2+
OH reactions

Representation of 2,4-Hexadienedial,(E,Z)

Formula : C6H6O2
Name : 2,4-Hexadienedial,(E,Z)
CAS :
Smiles :O=C\\C=C/C=C/C=O
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1-,4-2+
OH reactions

Representation of 4-Methyl-3-penten-2-one

Formula : (CH3)2C=CHC(O)CH3
Name : 4-Methyl-3-penten-2-one
CAS : 141-79-7
Smiles :O=C(C=C(C)C)C
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
NO3 reactions
O3 reactions

Representation of E-3-Methyl-3-penten-2-one

Formula : CH3CH=C(CH3)C(O)CH3
Name : E-3-Methyl-3-penten-2-one
CAS : 565-62-8
Smiles :CC(=O)C(C)=CC
InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
NO3 reactions

Formula : CH3CH2CH2CH=CHCHO
Name : trans-2-Hexenal
CAS : 6728-26-3
Smiles :O=CC=CCCC
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
Cl reactions
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=C(CH3)C(O)OCH2CH3
Name : Ethyl methacrylate
CAS : 97-63-2
Smiles :C=C(C)C(=O)OCC
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3
O3 reactions

Representation of Methyl-3-methyl-2-butenoate

Formula : (CH3)2C=CHC(O)OCH3
Name : Methyl-3-methyl-2-butenoate
CAS : 924-50-5
Smiles :C(C)C=CC(=O)OC
InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3
NO3 reactions

Representation of Methyl-E-2-methyl-2-butenoate

Formula : CH3CH=C(CH3)C(O)OCH3
Name : Methyl-E-2-methyl-2-butenoate
CAS : 6622-76-0
Smiles :CC=C(C)C(=O)OC
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3
NO3 reactions

Formula : C4H9OCH=CH2
Name : Butyl vinyl ether
CAS : 111-34-2
Smiles :O(C=C)CCCC
InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH3CH2CH2CH=CHCH2OH
Name : Cis-2-Hexen-1-ol
CAS : 928-94-9
Smiles :OCC=CCCC
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3
NO3 reactions

Formula : CH3CH2CH=CHCH2CH2OH
Name : cis-3-hexen-1-ol
CAS : 928-96-1
Smiles :OCCC=CCC
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH3CH=CHCH2CH2CH2OH
Name : Cis-4-Hexen-1-ol
CAS : 928-91-6
Smiles :OCCCC=CC
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3
NO3 reactions

Formula : (CH3)2CHCH2OCH=CH2
Name : Iso-Butyl vinyl ether
CAS : 109-53-5
Smiles :O(C=C)CC(C)C
InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3
O3 reactions
OH reactions

Representation of tert-Butyl vinyl ether

Formula : (CH3)3COCH=CH2
Name : tert-Butyl vinyl ether
CAS : 926-02-3
Smiles :O(C(C)(C)C)C=C
InChI=1S/C6H12O/c1-5-7-6(2,3)4/h5H,1H2,2-4H3
O3 reactions
OH reactions

Formula : CH3CH2CH2CH=CHCH2OH
Name : Trans-2-Hexen-1-ol
CAS : 928-95-0
Smiles :OCC=CCCC
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3
NO3 reactions
OH reactions

Formula : C2H5CH=CHCH2CH2OH
Name : Trans-3-Hexen-1-ol
CAS : 928-97-2
Smiles :OCCC=CCC
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
NO3 reactions

Representation of 2-methyl-2,4-hexadienedial (E,E)

Formula : C7H8O2
Name : 2-methyl-2,4-hexadienedial (E,E)
CAS :
Smiles :O=C\\\\C=C\\\\C=C(/C)C=O
InChI=1S/C7H8O2/c1-7(6-9)4-2-3-5-8/h2-6H,1H3/b3-2+,7-4+
OH reactions

Representation of (3E)-4-Methylhexa-3,5-dienal

Formula : CH2=CHC(CH3)=CHCH2CHO
Name : (3E)-4-Methylhexa-3,5-dienal
CAS : ***
Smiles :C=CC(C)=CCC(=O)
InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3
NO3 reactions
O3 reactions
OH reactions

Representation of (3Z)-4-Methylhexa-3,5-dienal

Formula : CH2=CHC(CH3)=CHCH2CHO
Name : (3Z)-4-Methylhexa-3,5-dienal
CAS : ***
Smiles :C=CC(C)=CCC(=O)
InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3
NO3 reactions
O3 reactions
OH reactions

Representation of 4-Methylcyclohex-3-en-1-one

Formula : C7H10O
Name : 4-Methylcyclohex-3-en-1-one
CAS : 226-065-7
Smiles :C1CC(C)=CCC1(=O)
InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH2=CHC(=CH2)CH2CH2CHO
Name : 4-Methylenehex-5-enal
CAS : ***
Smiles :C=CC(=C)CCC(=O)
InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,6H,1-2,4-5H2
NO3 reactions
O3 reactions
OH reactions

Formula : CH3CH2CH=CHCH2CH2CHO
Name : Cis-4-Heptenal
CAS : 6728-31-0
Smiles :O=CCCC=CCC
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3
NO3 reactions

Formula : CH3CH2CH2CH2CH=CHCHO
Name : trans-2-Heptenal
CAS : 18829-55-5
Smiles :CCCCC=CC(=O)
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
Cl reactions
NO3 reactions
OH reactions

Formula : CH2=CHCH2CH2CH2OC(O)CH3
Name : 4-Penten-1-yl acetate
CAS : 1576-85-8
Smiles :CC(=O)OCCCC=C
InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
OH reactions

Formula : CH2=CHC(O)OCH2CH2CH2CH3
Name : n-Butyl acrylate
CAS : 141-32-2
Smiles :C=CC(=O)OCCCC
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
O3 reactions

Representation of Ethyl 3-ethoxyacrylate

Formula : CH3CH2OCH=CHC(O)OCH2CH3
Name : Ethyl 3-ethoxyacrylate
CAS : 1001-26-9
Smiles :CCOC=CC(=O)OCC
InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3
OH reactions

Representation of 3,5-dimethyl-1-hexyn-3-ol

Formula : (CH3)2CHCH2C(OH)(CH3)CCH
Name : 3,5-dimethyl-1-hexyn-3-ol
CAS : 107-54-0
Smiles :OC(C=C)(CC(C)C)C
InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3
OH reactions

Representation of 6-Methyl-5-hepten-2-one

Formula : (CH3)2C=CHCH2CH2C(O)CH3
Name : 6-Methyl-5-hepten-2-one
CAS : 110-93-0
Smiles :O=C(CCC=C(C)C)C
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
NO3 reactions
O3 reactions
OH reactions

Formula : CH3CH2CH2CH2CH2CH=CHCHO
Name : trans-2-octenal
CAS : 2363-89-5
Smiles :CCCCCC=CC(=O)
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
OH reactions

Formula : CH3C(O)OCH2CH2CH=CHC2H5
Name : cis-3-Hexenyl acetate
CAS : 3681-71-8
Smiles :O=C(OCCC=CCC)C
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3
NO3 reactions
O3 reactions
OH reactions

Representation of 2-Ethoxyethyl methacrylate

Formula : CH2=C(CH3)C(O)OCH2CH2OC2H5
Name : 2-Ethoxyethyl methacrylate
CAS : 2370-63-0
Smiles :O=C(OCCOCC)C(=C)C
InChI=1S/C8H14O3/c1-4-10-5-6-11-8(9)7(2)3/h2,4-6H2,1,3H3
OH reactions

Formula : CH3CH2CH2CH2CH2CH2CH=CHCHO
Name : trans-2-nonenal
CAS : 2463-53-8
Smiles :CCCCCCC=CC(=O)
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3
OH reactions

Representation of 3,7-Dimethyl-1,6-octadien-3-ol

Formula : (CH3)2C=CHCH2CH2C(CH3)(OH)CH=CH2
Name : 3,7-Dimethyl-1,6-octadien-3-ol
CAS : 78-70-6
Smiles :OC(C=C)(CCC=C(C)C)C
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
NO3 reactions
O3 reactions
OH reactions

Formula : C10H18O
Name : Geraniol
CAS : 106-24-1
Smiles :CC(C)=CCC/C(C)=C/CO
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
O3 reactions
OH reactions

Representation of 2,6-Dimethyl-7-octen-2-ol

Formula : CH2=CHCH(CH3)(CH2)3C(CH3)2OH
Name : 2,6-Dimethyl-7-octen-2-ol
CAS : 18479-58-8
Smiles :OC(CCCC(C=C)C)(C)C
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
O3 reactions
OH reactions