Monocarboxylic acids and derivatives

Organic compounds that contain one carboxyl group; carboxyl groups consist of a carbonyl group bonded to a hydroxy group. Includes compounds that are derived from monocarboxylic acids.

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Propionic Acid (Certified ACS), Fisher Chemical

CAS: 79-09-4 Molecular Formula: C3H6O2 Molecular Weight (g/mol): 74.079 MDL Number: MFCD00002756 InChI Key: XBDQKXXYIPTUBI-UHFFFAOYSA-N Synonym: propionic acid,ethylformic acid,methylacetic acid,carboxyethane,ethanecarboxylic acid,pseudoacetic acid,metacetonic acid,monoprop,luprosil,prozoin PubChem CID: 1032 ChEBI: CHEBI:30768 IUPAC Name: propanoic acid SMILES: CCC(=O)O

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PubChem CID	1032
CAS	79-09-4
Molecular Weight (g/mol)	74.079
ChEBI	CHEBI:30768
MDL Number	MFCD00002756
SMILES	CCC(=O)O
Synonym	propionic acid,ethylformic acid,methylacetic acid,carboxyethane,ethanecarboxylic acid,pseudoacetic acid,metacetonic acid,monoprop,luprosil,prozoin
IUPAC Name	propanoic acid
InChI Key	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Molecular Formula	C3H6O2

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n-Butyl Acetate (Reagent), Fisher Chemical™

CAS: 123-86-4 Molecular Formula: C6H12O2 Molecular Weight (g/mol): 116.16 MDL Number: MFCD00009445 InChI Key: DKPFZGUDAPQIHT-UHFFFAOYSA-N Synonym: n-butyl acetate,acetic acid, butyl ester,1-butyl acetate,butyl ethanoate,acetic acid butyl ester,n-butyl ethanoate,n-butylacetate,butylacetat,acetic acid n-butyl ester,acetate de butyle PubChem CID: 31272 ChEBI: CHEBI:31328 IUPAC Name: butyl acetate SMILES: CCCCOC(C)=O

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PubChem CID	31272
CAS	123-86-4
Molecular Weight (g/mol)	116.16
ChEBI	CHEBI:31328
MDL Number	MFCD00009445
SMILES	CCCCOC(C)=O
Synonym	n-butyl acetate,acetic acid, butyl ester,1-butyl acetate,butyl ethanoate,acetic acid butyl ester,n-butyl ethanoate,n-butylacetate,butylacetat,acetic acid n-butyl ester,acetate de butyle
IUPAC Name	butyl acetate
InChI Key	DKPFZGUDAPQIHT-UHFFFAOYSA-N
Molecular Formula	C6H12O2

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5-Acetylvaleric acid, 96%

CAS: 3128-07-2 Molecular Formula: C7H12O3 Molecular Weight (g/mol): 144.17 MDL Number: MFCD00051479 InChI Key: IZOQMUVIDMLRDC-UHFFFAOYSA-N Synonym: 5-acetylvaleric acid,heptanoic acid, 6-oxo,5-aceto valeric acid,6-oxo-heptanoic acid,unii-4u902i8qzo,5-acetylvalericacid,6-oxoenanthic acid,6-ketoheptanoic acid,5-acetylpentanoic acid,# PubChem CID: 98810 IUPAC Name: 6-oxoheptanoic acid SMILES: CC(=O)CCCCC(=O)O

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PubChem CID	98810
CAS	3128-07-2
Molecular Weight (g/mol)	144.17
MDL Number	MFCD00051479
SMILES	CC(=O)CCCCC(=O)O
Synonym	5-acetylvaleric acid,heptanoic acid, 6-oxo,5-aceto valeric acid,6-oxo-heptanoic acid,unii-4u902i8qzo,5-acetylvalericacid,6-oxoenanthic acid,6-ketoheptanoic acid,5-acetylpentanoic acid,#
IUPAC Name	6-oxoheptanoic acid
InChI Key	IZOQMUVIDMLRDC-UHFFFAOYSA-N
Molecular Formula	C7H12O3

Isobutyl acetate, 98%

CAS: 110-19-0 Molecular Formula: C6H12O2 Molecular Weight (g/mol): 116.16 MDL Number: MFCD00008932 InChI Key: GJRQTCIYDGXPES-UHFFFAOYSA-N Synonym: isobutyl acetate,isobutyl ethanoate,acetic acid, 2-methylpropyl ester,2-methyl-1-propyl acetate,2-methylpropyl ethanoate,acetic acid, isobutyl ester,acetic acid isobutyl ester,acetate d'isobutyle,iso-butyl acetate,beta-methylpropyl ethanoate PubChem CID: 8038 ChEBI: CHEBI:50569 IUPAC Name: 2-methylpropyl acetate SMILES: CC(C)COC(C)=O

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PubChem CID	8038
CAS	110-19-0
Molecular Weight (g/mol)	116.16
ChEBI	CHEBI:50569
MDL Number	MFCD00008932
SMILES	CC(C)COC(C)=O
Synonym	isobutyl acetate,isobutyl ethanoate,acetic acid, 2-methylpropyl ester,2-methyl-1-propyl acetate,2-methylpropyl ethanoate,acetic acid, isobutyl ester,acetic acid isobutyl ester,acetate d'isobutyle,iso-butyl acetate,beta-methylpropyl ethanoate
IUPAC Name	2-methylpropyl acetate
InChI Key	GJRQTCIYDGXPES-UHFFFAOYSA-N
Molecular Formula	C6H12O2

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Ethyl stearate, 97%

CAS: 111-61-5 Molecular Formula: C₂₀H₄₀O₂ Molecular Weight (g/mol): 312.52 MDL Number: MFCD00009006 InChI Key: MVLVMROFTAUDAG-UHFFFAOYSA-N Synonym: ethyl stearate,stearic acid ethyl ester,octadecanoic acid, ethyl ester,ethyl n-octadecanoate,stearic acid, ethyl ester,dicyclohexylammonium sulfate,unii-c64rtc734w,fema no. 3490,ethyl-stearate,ethyloctadecanoate PubChem CID: 8122 ChEBI: CHEBI:84936 IUPAC Name: ethyl octadecanoate SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC

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PubChem CID	8122
CAS	111-61-5
Molecular Weight (g/mol)	312.52
ChEBI	CHEBI:84936
MDL Number	MFCD00009006
SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC
Synonym	ethyl stearate,stearic acid ethyl ester,octadecanoic acid, ethyl ester,ethyl n-octadecanoate,stearic acid, ethyl ester,dicyclohexylammonium sulfate,unii-c64rtc734w,fema no. 3490,ethyl-stearate,ethyloctadecanoate
IUPAC Name	ethyl octadecanoate
InChI Key	MVLVMROFTAUDAG-UHFFFAOYSA-N
Molecular Formula	C₂₀H₄₀O₂

Isopentyl acetate, 99%, cont. ca 10% other isomers

CAS: 123-92-2 Molecular Formula: C7H14O2 Molecular Weight (g/mol): 130.19 MDL Number: MFCD00008946 InChI Key: MLFHJEHSLIIPHL-UHFFFAOYSA-N Synonym: isoamyl acetate,isopentyl acetate,isopentyl ethanoate,banana oil,pear oil,3-methylbutyl ethanoate,isoamyl ethanoate,iso-amyl acetate,3-methyl-1-butyl acetate,i-amyl acetate PubChem CID: 31276 ChEBI: CHEBI:31725 IUPAC Name: 3-methylbutyl acetate SMILES: CC(C)CCOC(C)=O

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PubChem CID	31276
CAS	123-92-2
Molecular Weight (g/mol)	130.19
ChEBI	CHEBI:31725
MDL Number	MFCD00008946
SMILES	CC(C)CCOC(C)=O
Synonym	isoamyl acetate,isopentyl acetate,isopentyl ethanoate,banana oil,pear oil,3-methylbutyl ethanoate,isoamyl ethanoate,iso-amyl acetate,3-methyl-1-butyl acetate,i-amyl acetate
IUPAC Name	3-methylbutyl acetate
InChI Key	MLFHJEHSLIIPHL-UHFFFAOYSA-N
Molecular Formula	C7H14O2

1-Phenyl-1H-pyrazole-5-carboxylic acid, 97%, Thermo Scientific™

CAS: 1133-77-3 Molecular Formula: C10H8N2O2 Molecular Weight (g/mol): 188.19 MDL Number: MFCD00463580 InChI Key: FLYDUXCFCARXHI-UHFFFAOYSA-N Synonym: 1-phenyl-1h-pyrazole-5-carboxylic acid,2-phenyl-2h-pyrazole-3-carboxylic acid,1h-pyrazole-5-carboxylic acid, 1-phenyl,1-phenylpyrazole-5-carboxylic acid,1-phenyl-1h-pyrazole-5-carboxylicacid,1h-pyrazole-5-carboxylicacid, 1-phenyl,5-carboxy-1h-pyrazol-1-yl benzene PubChem CID: 237056 IUPAC Name: 2-phenylpyrazole-3-carboxylic acid SMILES: OC(=O)C1=CC=NN1C1=CC=CC=C1

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PubChem CID	237056
CAS	1133-77-3
Molecular Weight (g/mol)	188.19
MDL Number	MFCD00463580
SMILES	OC(=O)C1=CC=NN1C1=CC=CC=C1
Synonym	1-phenyl-1h-pyrazole-5-carboxylic acid,2-phenyl-2h-pyrazole-3-carboxylic acid,1h-pyrazole-5-carboxylic acid, 1-phenyl,1-phenylpyrazole-5-carboxylic acid,1-phenyl-1h-pyrazole-5-carboxylicacid,1h-pyrazole-5-carboxylicacid, 1-phenyl,5-carboxy-1h-pyrazol-1-yl benzene
IUPAC Name	2-phenylpyrazole-3-carboxylic acid
InChI Key	FLYDUXCFCARXHI-UHFFFAOYSA-N
Molecular Formula	C10H8N2O2

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2-Methylcyclopropanecarboxylic acid, cis + trans, 96%

CAS: 29555-02-0 Molecular Formula: C5H7O2 Molecular Weight (g/mol): 99.11 MDL Number: MFCD00001293 InChI Key: AYEGPMGNMOIHDL-IUYQGCFVSA-M Synonym: 2-methylcyclopropanecarboxylic acid,cyclopropanecarboxylic acid, 2-methyl,2-methyl-1-cyclopropanecarboxylic acid,trans-2-methylcyclopropanecarboxylic acid,cis-2-methylcyclopropanecarboxylic acid,acmc-1cg8e,2-methyl-cyclopropanecarboxylic acid,2-methyl cyclopropane carboxylic acid,cyclopropanecarboxylicacid, 2-methyl PubChem CID: 99873 IUPAC Name: 2-methylcyclopropane-1-carboxylic acid SMILES: C[C@H]1C[C@H]1C([O-])=O

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Specifications

PubChem CID	99873
CAS	29555-02-0
Molecular Weight (g/mol)	99.11
MDL Number	MFCD00001293
SMILES	C[C@H]1C[C@H]1C([O-])=O
Synonym	2-methylcyclopropanecarboxylic acid,cyclopropanecarboxylic acid, 2-methyl,2-methyl-1-cyclopropanecarboxylic acid,trans-2-methylcyclopropanecarboxylic acid,cis-2-methylcyclopropanecarboxylic acid,acmc-1cg8e,2-methyl-cyclopropanecarboxylic acid,2-methyl cyclopropane carboxylic acid,cyclopropanecarboxylicacid, 2-methyl
IUPAC Name	2-methylcyclopropane-1-carboxylic acid
InChI Key	AYEGPMGNMOIHDL-IUYQGCFVSA-M
Molecular Formula	C5H7O2

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2-Methylbutyric acid, 98%

CAS: 116-53-0 Molecular Formula: C5H10O2 Molecular Weight (g/mol): 102.133 MDL Number: MFCD00002669 InChI Key: WLAMNBDJUVNPJU-UHFFFAOYSA-N Synonym: 2-methylbutyric acid,dl-2-methylbutyric acid,butanoic acid, 2-methyl,ethylmethylacetic acid,methylbutyric acid,2-methyl butyric acid,2-methybutyric acid,methylethylacetic acid,active valeric acid,butyric acid, 2-methyl PubChem CID: 8314 ChEBI: CHEBI:37070 IUPAC Name: 2-methylbutanoic acid SMILES: CCC(C)C(=O)O

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Specifications

PubChem CID	8314
CAS	116-53-0
Molecular Weight (g/mol)	102.133
ChEBI	CHEBI:37070
MDL Number	MFCD00002669
SMILES	CCC(C)C(=O)O
Synonym	2-methylbutyric acid,dl-2-methylbutyric acid,butanoic acid, 2-methyl,ethylmethylacetic acid,methylbutyric acid,2-methyl butyric acid,2-methybutyric acid,methylethylacetic acid,active valeric acid,butyric acid, 2-methyl
IUPAC Name	2-methylbutanoic acid
InChI Key	WLAMNBDJUVNPJU-UHFFFAOYSA-N
Molecular Formula	C5H10O2

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Syringic acid, 97%

CAS: 530-57-4 Molecular Formula: C9H10O5 Molecular Weight (g/mol): 198.17 MDL Number: MFCD00002552 InChI Key: JMSVCTWVEWCHDZ-UHFFFAOYSA-N Synonym: syringic acid,3,5-dimethoxy-4-hydroxybenzoic acid,cedar acid,gallic acid 3,5-dimethyl ether,benzoic acid, 4-hydroxy-3,5-dimethoxy,3,5-dimethoxy-4-hydroxybenzyl acid,4-hydroxy-3,5-dimethoxy-benzoic acid,chembl1414,syringicacid,syringlicacid PubChem CID: 10742 ChEBI: CHEBI:68329 IUPAC Name: 4-hydroxy-3,5-dimethoxybenzoic acid SMILES: COC1=CC(=CC(OC)=C1O)C(O)=O

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Specifications

PubChem CID	10742
CAS	530-57-4
Molecular Weight (g/mol)	198.17
ChEBI	CHEBI:68329
MDL Number	MFCD00002552
SMILES	COC1=CC(=CC(OC)=C1O)C(O)=O
Synonym	syringic acid,3,5-dimethoxy-4-hydroxybenzoic acid,cedar acid,gallic acid 3,5-dimethyl ether,benzoic acid, 4-hydroxy-3,5-dimethoxy,3,5-dimethoxy-4-hydroxybenzyl acid,4-hydroxy-3,5-dimethoxy-benzoic acid,chembl1414,syringicacid,syringlicacid
IUPAC Name	4-hydroxy-3,5-dimethoxybenzoic acid
InChI Key	JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Molecular Formula	C9H10O5

Ethyl formate, 98+%, Extra Dry, AcroSeal™

CAS: 109-94-4 Molecular Formula: C3H6O2 Molecular Weight (g/mol): 74.08 MDL Number: MFCD00003294 InChI Key: WBJINCZRORDGAQ-UHFFFAOYSA-N Synonym: areginal,formic acid, ethyl ester,ethyl methanoate,formic acid ethyl ester,aethylformiat,ethyl formic ester,ethylformate,ethylformiaat,formic ether,ethylformiat PubChem CID: 8025 ChEBI: CHEBI:52342 IUPAC Name: ethyl formate SMILES: CCOC=O

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PubChem CID	8025
CAS	109-94-4
Molecular Weight (g/mol)	74.08
ChEBI	CHEBI:52342
MDL Number	MFCD00003294
SMILES	CCOC=O
Synonym	areginal,formic acid, ethyl ester,ethyl methanoate,formic acid ethyl ester,aethylformiat,ethyl formic ester,ethylformate,ethylformiaat,formic ether,ethylformiat
IUPAC Name	ethyl formate
InChI Key	WBJINCZRORDGAQ-UHFFFAOYSA-N
Molecular Formula	C3H6O2

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PubChem CID	8038
CAS	110-19-0
Molecular Weight (g/mol)	116.16
ChEBI	CHEBI:50569
MDL Number	MFCD00008932
SMILES	CC(C)COC(C)=O
Synonym	isobutyl acetate,isobutyl ethanoate,acetic acid, 2-methylpropyl ester,2-methyl-1-propyl acetate,2-methylpropyl ethanoate,acetic acid, isobutyl ester,acetic acid isobutyl ester,acetate d'isobutyle,iso-butyl acetate,beta-methylpropyl ethanoate
IUPAC Name	2-methylpropyl acetate
InChI Key	GJRQTCIYDGXPES-UHFFFAOYSA-N
Molecular Formula	C6H12O2

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1H-Pyrazole-3-carboxylic acid, 97%

CAS: 1621-91-6 Molecular Formula: C4H4N2O2 Molecular Weight (g/mol): 112.09 MDL Number: MFCD00077436 InChI Key: KOPFEFZSAMLEHK-UHFFFAOYSA-N Synonym: 1h-pyrazole-3-carboxylic acid,pyrazole-3-carboxylic acid,2h-pyrazole-3-carboxylic acid,5-pyrazolecarboxylic acid,3-pyrazolecarboxylic acid,3-carboxy-1h-pyrazole,pyrazolic acid,pyrazolecarboxylic,3-carboxypyrazole,2h-pyrazole-3-carboxylicacid PubChem CID: 574310 IUPAC Name: 1H-pyrazole-5-carboxylic acid SMILES: OC(=O)C1=CC=NN1

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Specifications

PubChem CID	574310
CAS	1621-91-6
Molecular Weight (g/mol)	112.09
MDL Number	MFCD00077436
SMILES	OC(=O)C1=CC=NN1
Synonym	1h-pyrazole-3-carboxylic acid,pyrazole-3-carboxylic acid,2h-pyrazole-3-carboxylic acid,5-pyrazolecarboxylic acid,3-pyrazolecarboxylic acid,3-carboxy-1h-pyrazole,pyrazolic acid,pyrazolecarboxylic,3-carboxypyrazole,2h-pyrazole-3-carboxylicacid
IUPAC Name	1H-pyrazole-5-carboxylic acid
InChI Key	KOPFEFZSAMLEHK-UHFFFAOYSA-N
Molecular Formula	C4H4N2O2

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3-(4-Bromophenyl)propionic acid, 98%, Thermo Scientific Chemicals

CAS: 1643-30-7 Molecular Formula: C9H9BrO2 Molecular Weight (g/mol): 229.073 MDL Number: MFCD01310793 InChI Key: NCSTWHYWOVZDOC-UHFFFAOYSA-N Synonym: 3-4-bromophenyl propionic acid,3-4-bromophenyl propanoic acid,benzenepropanoic acid, 4-bromo,3-4-bromo-phenyl-propionic acid,p-bromohydrocinnamic acid,3-4-bromophenyl-propionic acid,3-4-bromophenyl propanoicacid,pubchem19769,4-bromohydrocinnamic acid,acmc-1c0vm PubChem CID: 2735609 IUPAC Name: 3-(4-bromophenyl)propanoic acid SMILES: C1=CC(=CC=C1CCC(=O)O)Br

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Specifications

PubChem CID	2735609
CAS	1643-30-7
Molecular Weight (g/mol)	229.073
MDL Number	MFCD01310793
SMILES	C1=CC(=CC=C1CCC(=O)O)Br
Synonym	3-4-bromophenyl propionic acid,3-4-bromophenyl propanoic acid,benzenepropanoic acid, 4-bromo,3-4-bromo-phenyl-propionic acid,p-bromohydrocinnamic acid,3-4-bromophenyl-propionic acid,3-4-bromophenyl propanoicacid,pubchem19769,4-bromohydrocinnamic acid,acmc-1c0vm
IUPAC Name	3-(4-bromophenyl)propanoic acid
InChI Key	NCSTWHYWOVZDOC-UHFFFAOYSA-N
Molecular Formula	C9H9BrO2

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1-Cyano-1-cyclopropanecarboxylic acid, 97%

CAS: 6914-79-0 Molecular Formula: C5H4NO2 Molecular Weight (g/mol): 110.09 MDL Number: MFCD00190651 InChI Key: KSJJMSKNZVXAND-UHFFFAOYSA-M Synonym: 1-cyanocyclopropanecarboxylic acid,1-cyano-1-cyclopropanecarboxylic acid,cyanocyclopropanecarboxylic acid,cyclopropanecarboxylic acid, 1-cyano,cyclopropane, 4,1-cyanocyclopropane-carboxylic acid,1-cyano-1-cyclopropanecarboxylicacid,1-cyano-cyclo-propanecarboxylic acid,1-cyano-1-cyclopropane carboxylic acid,1-cyano-1-cyclopropane-carboxylic acid PubChem CID: 2733259 IUPAC Name: 1-cyanocyclopropane-1-carboxylic acid SMILES: [O-]C(=O)C1(CC1)C#N

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Specifications

PubChem CID	2733259
CAS	6914-79-0
Molecular Weight (g/mol)	110.09
MDL Number	MFCD00190651
SMILES	[O-]C(=O)C1(CC1)C#N
Synonym	1-cyanocyclopropanecarboxylic acid,1-cyano-1-cyclopropanecarboxylic acid,cyanocyclopropanecarboxylic acid,cyclopropanecarboxylic acid, 1-cyano,cyclopropane, 4,1-cyanocyclopropane-carboxylic acid,1-cyano-1-cyclopropanecarboxylicacid,1-cyano-cyclo-propanecarboxylic acid,1-cyano-1-cyclopropane carboxylic acid,1-cyano-1-cyclopropane-carboxylic acid
IUPAC Name	1-cyanocyclopropane-1-carboxylic acid
InChI Key	KSJJMSKNZVXAND-UHFFFAOYSA-M
Molecular Formula	C5H4NO2

Monocarboxylic acids and derivatives

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