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Carbonyl compounds

Organic compounds that contain one or more carbonyl (a carbon atom with a double bond to an oxygen atom) functional groups. Includes compounds with functional groups that contain a carbonyl in their structure such as ketones, aldehydes, and others.
Alpha beta-unsaturated carbonyl compounds (7)
Dicarbonyl Compounds (12)
Complex Aldehydes (34)
Complex Ketones (70)

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1
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tert-Butyl acetoacetate, 97%

CAS: 1694-31-1 Molecular Formula: C8H14O3 Molecular Weight (g/mol): 158.2 MDL Number: MFCD00008811 InChI Key: JKUYRAMKJLMYLO-UHFFFAOYSA-N Synonym: tert-butyl acetoacetate,t-butyl acetoacetate,butanoic acid, 3-oxo-, 1,1-dimethylethyl ester,acetoacetic acid, tert-butyl ester,tert-butyl 3-oxobutyrate,acetoacetic acid tert-butyl ester,unii-1d3dos61gx,tbaa,1d3dos61gx,t-butylacetoacetate PubChem CID: 15538 IUPAC Name: tert-butyl 3-oxobutanoate SMILES: CC(=O)CC(=O)OC(C)(C)C

EDGE
PubChem CID 15538
CAS 1694-31-1
Molecular Weight (g/mol) 158.2
MDL Number MFCD00008811
SMILES CC(=O)CC(=O)OC(C)(C)C
Synonym tert-butyl acetoacetate,t-butyl acetoacetate,butanoic acid, 3-oxo-, 1,1-dimethylethyl ester,acetoacetic acid, tert-butyl ester,tert-butyl 3-oxobutyrate,acetoacetic acid tert-butyl ester,unii-1d3dos61gx,tbaa,1d3dos61gx,t-butylacetoacetate
IUPAC Name tert-butyl 3-oxobutanoate
InChI Key JKUYRAMKJLMYLO-UHFFFAOYSA-N
Molecular Formula C8H14O3
2
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Ethyl acetoacetate, 99+%, extra pure

CAS: 141-97-9 Molecular Formula: C6H10O3 Molecular Weight (g/mol): 130.14 MDL Number: MFCD00009199 InChI Key: XYIBRDXRRQCHLP-UHFFFAOYSA-N Synonym: ethyl acetoacetate,ethyl acetylacetate,ethyl 3-oxobutyrate,diacetic ether,butanoic acid, 3-oxo-, ethyl ester,ethyl acetylacetonate,acetoacetic acid, ethyl ester,3-oxobutanoic acid ethyl ester,3-oxo-butyric acid ethyl ester,active acetylacetate PubChem CID: 8868 ChEBI: CHEBI:4893 IUPAC Name: ethyl 3-oxobutanoate SMILES: CCOC(=O)CC(=O)C

EDGE
PubChem CID 8868
CAS 141-97-9
Molecular Weight (g/mol) 130.14
ChEBI CHEBI:4893
MDL Number MFCD00009199
SMILES CCOC(=O)CC(=O)C
Synonym ethyl acetoacetate,ethyl acetylacetate,ethyl 3-oxobutyrate,diacetic ether,butanoic acid, 3-oxo-, ethyl ester,ethyl acetylacetonate,acetoacetic acid, ethyl ester,3-oxobutanoic acid ethyl ester,3-oxo-butyric acid ethyl ester,active acetylacetate
IUPAC Name ethyl 3-oxobutanoate
InChI Key XYIBRDXRRQCHLP-UHFFFAOYSA-N
Molecular Formula C6H10O3
3
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5-(Hydroxymethyl)furfural, 98%

CAS: 67-47-0 Molecular Formula: C6H6O3 Molecular Weight (g/mol): 126.11 InChI Key: NOEGNKMFWQHSLB-UHFFFAOYSA-N Synonym: 5-hydroxymethylfurfural,5-hydroxymethyl-2-furaldehyde,5-hydroxymethyl furfural,5-hydroxymethyl furan-2-carbaldehyde,hydroxymethylfurfural,5-hydroxymethyl-2-furfural,5-oxymethylfurfurole,5-hydroxymethylfuraldehyde,hydroxymethylfurfurole PubChem CID: 237332 ChEBI: CHEBI:412516 IUPAC Name: 5-(hydroxymethyl)furan-2-carbaldehyde SMILES: C1=C(OC(=C1)C=O)CO

EDGE
PubChem CID 237332
CAS 67-47-0
Molecular Weight (g/mol) 126.11
ChEBI CHEBI:412516
SMILES C1=C(OC(=C1)C=O)CO
Synonym 5-hydroxymethylfurfural,5-hydroxymethyl-2-furaldehyde,5-hydroxymethyl furfural,5-hydroxymethyl furan-2-carbaldehyde,hydroxymethylfurfural,5-hydroxymethyl-2-furfural,5-oxymethylfurfurole,5-hydroxymethylfuraldehyde,hydroxymethylfurfurole
IUPAC Name 5-(hydroxymethyl)furan-2-carbaldehyde
InChI Key NOEGNKMFWQHSLB-UHFFFAOYSA-N
Molecular Formula C6H6O3
4
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Thermo Scientific Chemicals D(-)-Fructose, 99%

CAS: 57-48-7 Molecular Formula: C6H12O6 Molecular Weight (g/mol): 180.16 InChI Key: BJHIKXHVCXFQLS-UYFOZJQFSA-N Synonym: d---fructose,d--fructose,3s,4r,5r-1,3,4,5,6-pentahydroxyhexan-2-one,furucton,arabino-hexulose,keto-d-fructose,d-levulose,sugar, fruit,fructose, d,krystar 300 PubChem CID: 5984 ChEBI: CHEBI:48095 IUPAC Name: (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one SMILES: C(C(C(C(C(=O)CO)O)O)O)O

PubChem CID 5984
CAS 57-48-7
Molecular Weight (g/mol) 180.16
ChEBI CHEBI:48095
SMILES C(C(C(C(C(=O)CO)O)O)O)O
Synonym d---fructose,d--fructose,3s,4r,5r-1,3,4,5,6-pentahydroxyhexan-2-one,furucton,arabino-hexulose,keto-d-fructose,d-levulose,sugar, fruit,fructose, d,krystar 300
IUPAC Name (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
InChI Key BJHIKXHVCXFQLS-UYFOZJQFSA-N
Molecular Formula C6H12O6
5
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Thermo Scientific Chemicals D(-)-Tagatose, 99+%

CAS: 87-81-0 Molecular Formula: C6H12O6 Molecular Weight (g/mol): 180.156 MDL Number: MFCD00134449 InChI Key: BJHIKXHVCXFQLS-PQLUHFTBSA-N Synonym: 3s,4s,5r-1,3,4,5,6-pentahydroxyhexan-2-one,lyxo-2-hexulose,tagatose, d,d--tagatose,keto-d-tagatose,tagatose nf,unii-t7a20y888y,d-lyxo-hex-2-ulose,naturlose PubChem CID: 92092 ChEBI: CHEBI:47693 IUPAC Name: (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one SMILES: C(C(C(C(C(=O)CO)O)O)O)O

PubChem CID 92092
CAS 87-81-0
Molecular Weight (g/mol) 180.156
ChEBI CHEBI:47693
MDL Number MFCD00134449
SMILES C(C(C(C(C(=O)CO)O)O)O)O
Synonym 3s,4s,5r-1,3,4,5,6-pentahydroxyhexan-2-one,lyxo-2-hexulose,tagatose, d,d--tagatose,keto-d-tagatose,tagatose nf,unii-t7a20y888y,d-lyxo-hex-2-ulose,naturlose
IUPAC Name (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
InChI Key BJHIKXHVCXFQLS-PQLUHFTBSA-N
Molecular Formula C6H12O6
6
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Valeraldehyde, 97%

CAS: 110-62-3 Molecular Formula: C5H10O Molecular Weight (g/mol): 86.13 MDL Number: MFCD00007026 InChI Key: HGBOYTHUEUWSSQ-UHFFFAOYSA-N Synonym: valeraldehyde,n-pentanal,n-valeraldehyde,valeric aldehyde,valeral,valeryl aldehyde,amylaldehyde,butyl formal,amyl aldehyde,valeric acid aldehyde PubChem CID: 8063 ChEBI: CHEBI:84069 IUPAC Name: pentanal SMILES: CCCCC=O

PubChem CID 8063
CAS 110-62-3
Molecular Weight (g/mol) 86.13
ChEBI CHEBI:84069
MDL Number MFCD00007026
SMILES CCCCC=O
Synonym valeraldehyde,n-pentanal,n-valeraldehyde,valeric aldehyde,valeral,valeryl aldehyde,amylaldehyde,butyl formal,amyl aldehyde,valeric acid aldehyde
IUPAC Name pentanal
InChI Key HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Molecular Formula C5H10O
7
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2,3-Butanedione, 99%

CAS: 431-03-8 Molecular Formula: C4H6O2 Molecular Weight (g/mol): 86.09 MDL Number: MFCD00008756 InChI Key: QSJXEFYPDANLFS-UHFFFAOYSA-N Synonym: 2,3-butanedione,diacetyl,biacetyl,dimethylglyoxal,2,3-diketobutane,dimethyl glyoxal,butanedione,dimethyl diketone,2,3-butadione,2,3-dioxobutane PubChem CID: 650 ChEBI: CHEBI:16583 IUPAC Name: butane-2,3-dione SMILES: CC(=O)C(=O)C

PubChem CID 650
CAS 431-03-8
Molecular Weight (g/mol) 86.09
ChEBI CHEBI:16583
MDL Number MFCD00008756
SMILES CC(=O)C(=O)C
Synonym 2,3-butanedione,diacetyl,biacetyl,dimethylglyoxal,2,3-diketobutane,dimethyl glyoxal,butanedione,dimethyl diketone,2,3-butadione,2,3-dioxobutane
IUPAC Name butane-2,3-dione
InChI Key QSJXEFYPDANLFS-UHFFFAOYSA-N
Molecular Formula C4H6O2
8

Methacrolein, 90%, stabilized

CAS: 78-85-3 Molecular Formula: C4H6O Molecular Weight (g/mol): 70.09 MDL Number: MFCD00006974 InChI Key: STNJBCKSHOAVAJ-UHFFFAOYSA-N Synonym: methacrolein,methacrylaldehyde,2-propenal, 2-methyl,isobutenal,2-methylacrolein,2-methylpropenal,2-methyl-2-propenal,methylacrylaldehyde,2-methylenepropanal,methacrylic aldehyde PubChem CID: 6562 IUPAC Name: 2-methylprop-2-enal SMILES: CC(=C)C=O

PubChem CID 6562
CAS 78-85-3
Molecular Weight (g/mol) 70.09
MDL Number MFCD00006974
SMILES CC(=C)C=O
Synonym methacrolein,methacrylaldehyde,2-propenal, 2-methyl,isobutenal,2-methylacrolein,2-methylpropenal,2-methyl-2-propenal,methylacrylaldehyde,2-methylenepropanal,methacrylic aldehyde
IUPAC Name 2-methylprop-2-enal
InChI Key STNJBCKSHOAVAJ-UHFFFAOYSA-N
Molecular Formula C4H6O
9

2,5-Dimethoxybenzaldehyde, 97%

CAS: 93-02-7 Molecular Formula: C9H10O3 Molecular Weight (g/mol): 166.18 InChI Key: AFUKNJHPZAVHGQ-UHFFFAOYSA-N Synonym: benzaldehyde, 2,5-dimethoxy,2,5-dimethoxy benzaldehyde,unii-w49s1ppl78,2,5-dimethoxybenzald,pubchem2176,gentisic aldehyde,5-dimethoxy benzaldehyde,2,5-dimethoxybenzaldehyd,2,5-dimethoxybenzaldehye,2.5-dimethoxybenzaldehyde PubChem CID: 66726 IUPAC Name: 2,5-dimethoxybenzaldehyde SMILES: COC1=CC(=C(C=C1)OC)C=O

PubChem CID 66726
CAS 93-02-7
Molecular Weight (g/mol) 166.18
SMILES COC1=CC(=C(C=C1)OC)C=O
Synonym benzaldehyde, 2,5-dimethoxy,2,5-dimethoxy benzaldehyde,unii-w49s1ppl78,2,5-dimethoxybenzald,pubchem2176,gentisic aldehyde,5-dimethoxy benzaldehyde,2,5-dimethoxybenzaldehyd,2,5-dimethoxybenzaldehye,2.5-dimethoxybenzaldehyde
IUPAC Name 2,5-dimethoxybenzaldehyde
InChI Key AFUKNJHPZAVHGQ-UHFFFAOYSA-N
Molecular Formula C9H10O3
10

2-Benzoylpyridine, 99+%

CAS: 91-02-1 Molecular Formula: C12H9NO Molecular Weight (g/mol): 183.21 MDL Number: MFCD00006300 InChI Key: GCSHUYKULREZSJ-UHFFFAOYSA-N Synonym: 2-benzoylpyridine,phenyl pyridin-2-yl methanone,phenyl 2-pyridyl ketone,methanone, phenyl-2-pyridinyl,pyridine, 2-benzoyl,2-pyridyl phenyl ketone,ketone, phenyl 2-pyridyl,phenyl 2-pyridinyl methanone,phenyl-a-pyridylketone,phenyl 2-pyridyl methanone PubChem CID: 7038 IUPAC Name: phenyl(pyridin-2-yl)methanone SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=N2

PubChem CID 7038
CAS 91-02-1
Molecular Weight (g/mol) 183.21
MDL Number MFCD00006300
SMILES C1=CC=C(C=C1)C(=O)C2=CC=CC=N2
Synonym 2-benzoylpyridine,phenyl pyridin-2-yl methanone,phenyl 2-pyridyl ketone,methanone, phenyl-2-pyridinyl,pyridine, 2-benzoyl,2-pyridyl phenyl ketone,ketone, phenyl 2-pyridyl,phenyl 2-pyridinyl methanone,phenyl-a-pyridylketone,phenyl 2-pyridyl methanone
IUPAC Name phenyl(pyridin-2-yl)methanone
InChI Key GCSHUYKULREZSJ-UHFFFAOYSA-N
Molecular Formula C12H9NO
11
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2-Pyridinecarboxaldehyde, 99%

CAS: 1121-60-4 Molecular Formula: C6H5NO Molecular Weight (g/mol): 107.11 MDL Number: MFCD00006290 InChI Key: CSDSSGBPEUDDEE-UHFFFAOYSA-N Synonym: 2-pyridinecarboxaldehyde,picolinaldehyde,pyridine-2-carboxaldehyde,2-formylpyridine,pyridine-2-aldehyde,picolinal,2-picolinaldehyde,2-pyridaldehyde,picolinic aldehyde,2-pyridylaldehyde PubChem CID: 14273 ChEBI: CHEBI:73012 IUPAC Name: pyridine-2-carbaldehyde SMILES: C1=CC=NC(=C1)C=O

PubChem CID 14273
CAS 1121-60-4
Molecular Weight (g/mol) 107.11
ChEBI CHEBI:73012
MDL Number MFCD00006290
SMILES C1=CC=NC(=C1)C=O
Synonym 2-pyridinecarboxaldehyde,picolinaldehyde,pyridine-2-carboxaldehyde,2-formylpyridine,pyridine-2-aldehyde,picolinal,2-picolinaldehyde,2-pyridaldehyde,picolinic aldehyde,2-pyridylaldehyde
IUPAC Name pyridine-2-carbaldehyde
InChI Key CSDSSGBPEUDDEE-UHFFFAOYSA-N
Molecular Formula C6H5NO
12
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trans,trans-2,4-Decadienal, 95%, Tech.

CAS: 25152-84-5 Molecular Formula: C10H16O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00007007 InChI Key: JZQKTMZYLHNFPL-BLHCBFLLSA-N Synonym: 2e,4e-deca-2,4-dienal,2,4-decadienal,e,e-2,4-decadienal,trans,trans-2,4-decadienal,2,4-decadienal, 2e,4e,2e,4e-decadienal,2e,4e-2,4-decadienal,2,4-decadienal, e,e,2-trans-4-trans-decadienal,ccris 4029 PubChem CID: 5283349 IUPAC Name: (2E,4E)-deca-2,4-dienal SMILES: CCCCCC=CC=CC=O

PubChem CID 5283349
CAS 25152-84-5
Molecular Weight (g/mol) 152.24
MDL Number MFCD00007007
SMILES CCCCCC=CC=CC=O
Synonym 2e,4e-deca-2,4-dienal,2,4-decadienal,e,e-2,4-decadienal,trans,trans-2,4-decadienal,2,4-decadienal, 2e,4e,2e,4e-decadienal,2e,4e-2,4-decadienal,2,4-decadienal, e,e,2-trans-4-trans-decadienal,ccris 4029
IUPAC Name (2E,4E)-deca-2,4-dienal
InChI Key JZQKTMZYLHNFPL-BLHCBFLLSA-N
Molecular Formula C10H16O
13
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2',4'-Dihydroxyacetophenone, 98%

CAS: 89-84-9 Molecular Formula: C8H8O3 Molecular Weight (g/mol): 152.15 MDL Number: MFCD00002279 InChI Key: SULYEHHGGXARJS-UHFFFAOYSA-N Synonym: 2',4'-dihydroxyacetophenone,2,4-dihydroxyacetophenone,1-2,4-dihydroxyphenyl ethanone,resacetophenone,4-acetylresorcinol,resoacetophenone,ethanone, 1-2,4-dihydroxyphenyl,1-acetyl-2,4-dihydroxybenzene,resorcinol, 4-acetyl,1-2,4-dihydroxyphenyl ethan-1-one PubChem CID: 6990 ChEBI: CHEBI:18414 SMILES: CC(=O)C1=CC=C(O)C=C1O

PubChem CID 6990
CAS 89-84-9
Molecular Weight (g/mol) 152.15
ChEBI CHEBI:18414
MDL Number MFCD00002279
SMILES CC(=O)C1=CC=C(O)C=C1O
Synonym 2',4'-dihydroxyacetophenone,2,4-dihydroxyacetophenone,1-2,4-dihydroxyphenyl ethanone,resacetophenone,4-acetylresorcinol,resoacetophenone,ethanone, 1-2,4-dihydroxyphenyl,1-acetyl-2,4-dihydroxybenzene,resorcinol, 4-acetyl,1-2,4-dihydroxyphenyl ethan-1-one
InChI Key SULYEHHGGXARJS-UHFFFAOYSA-N
Molecular Formula C8H8O3
14
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3-Acetylpyridine, 98%

CAS: 350-03-8 Molecular Formula: C7H7NO Molecular Weight (g/mol): 121.14 MDL Number: MFCD00006396 InChI Key: WEGYGNROSJDEIW-UHFFFAOYSA-N Synonym: 3-acetylpyridine,1-pyridin-3-yl ethanone,3-acetopyridine,1-3-pyridinyl ethanone,methyl 3-pyridyl ketone,ethanone, 1-3-pyridinyl,ketone, methyl 3-pyridyl,3-acetyl pyridine,3-pyridyl methyl ketone,1-pyridin-3-yl ethan-1-one PubChem CID: 9589 IUPAC Name: 1-pyridin-3-ylethanone SMILES: CC(=O)C1=CN=CC=C1

PubChem CID 9589
CAS 350-03-8
Molecular Weight (g/mol) 121.14
MDL Number MFCD00006396
SMILES CC(=O)C1=CN=CC=C1
Synonym 3-acetylpyridine,1-pyridin-3-yl ethanone,3-acetopyridine,1-3-pyridinyl ethanone,methyl 3-pyridyl ketone,ethanone, 1-3-pyridinyl,ketone, methyl 3-pyridyl,3-acetyl pyridine,3-pyridyl methyl ketone,1-pyridin-3-yl ethan-1-one
IUPAC Name 1-pyridin-3-ylethanone
InChI Key WEGYGNROSJDEIW-UHFFFAOYSA-N
Molecular Formula C7H7NO
15

2-Bromo-4'-methoxyacetophenone, 98%

CAS: 2632-13-5 Molecular Formula: C9H9BrO2 Molecular Weight (g/mol): 229.07 MDL Number: MFCD00000201 InChI Key: XQJAHBHCLXUGEP-UHFFFAOYSA-N Synonym: 2-bromo-4'-methoxyacetophenone,2-bromo-1-4-methoxyphenyl ethanone,ethanone, 2-bromo-1-4-methoxyphenyl,p-methoxyphenacyl bromide,4'-methoxyphenacyl bromide,2-bromo-1-4-methoxyphenyl ethan-1-one,4-methoxyphenacyl bromide,bromomethyl 4-methoxyphenyl ketone,alpha-bromo-4-methoxyacetophenone,2-bromo-4-methoxyacetophenone PubChem CID: 4965 IUPAC Name: 2-bromo-1-(4-methoxyphenyl)ethanone SMILES: COC1=CC=C(C=C1)C(=O)CBr

PubChem CID 4965
CAS 2632-13-5
Molecular Weight (g/mol) 229.07
MDL Number MFCD00000201
SMILES COC1=CC=C(C=C1)C(=O)CBr
Synonym 2-bromo-4'-methoxyacetophenone,2-bromo-1-4-methoxyphenyl ethanone,ethanone, 2-bromo-1-4-methoxyphenyl,p-methoxyphenacyl bromide,4'-methoxyphenacyl bromide,2-bromo-1-4-methoxyphenyl ethan-1-one,4-methoxyphenacyl bromide,bromomethyl 4-methoxyphenyl ketone,alpha-bromo-4-methoxyacetophenone,2-bromo-4-methoxyacetophenone
IUPAC Name 2-bromo-1-(4-methoxyphenyl)ethanone
InChI Key XQJAHBHCLXUGEP-UHFFFAOYSA-N
Molecular Formula C9H9BrO2