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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Specifications

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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Isovaleric acid, 99%

CAS: 503-74-2 Molecular Formula: C5H10O2 Molecular Weight (g/mol): 102.13 MDL Number: MFCD00002726 InChI Key: GWYFCOCPABKNJV-UHFFFAOYSA-N Synonym: isovaleric acid,isopentanoic acid,3-methylbutyric acid,delphinic acid,isopropylacetic acid,butanoic acid, 3-methyl,isovalerianic acid,isobutylformic acid,3-methylbutyrate,beta-methylbutyric acid PubChem CID: 10430 ChEBI: CHEBI:28484 IUPAC Name: 3-methylbutanoic acid SMILES: CC(C)CC(O)=O

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PubChem CID	10430
CAS	503-74-2
Molecular Weight (g/mol)	102.13
ChEBI	CHEBI:28484
MDL Number	MFCD00002726
SMILES	CC(C)CC(O)=O
Synonym	isovaleric acid,isopentanoic acid,3-methylbutyric acid,delphinic acid,isopropylacetic acid,butanoic acid, 3-methyl,isovalerianic acid,isobutylformic acid,3-methylbutyrate,beta-methylbutyric acid
IUPAC Name	3-methylbutanoic acid
InChI Key	GWYFCOCPABKNJV-UHFFFAOYSA-N
Molecular Formula	C5H10O2

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Ethyl 4-cyanophenylacetate, 98%, Thermo Scientific Chemicals

CAS: 1528-41-2 Molecular Formula: C11H11NO2 Molecular Weight (g/mol): 189.214 MDL Number: MFCD09953133 InChI Key: DFEWKWBIPMKGFG-UHFFFAOYSA-N Synonym: ethyl 2-4-cyanophenyl acetate,ethyl 4-cyanophenylacetate,ethyl 4-cyanophenyl acetate,4-cyano-phenyl acetic acid ethyl ester,ethyl p-cyanophenylacetate,acmc-1bve3,ethyl 4-cyanobenzeneacetate,ethyl4-cyanophenylacetate,4-cyanophenylacetic acid ethyl ester PubChem CID: 279718 IUPAC Name: ethyl 2-(4-cyanophenyl)acetate SMILES: CCOC(=O)CC1=CC=C(C=C1)C#N

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PubChem CID	279718
CAS	1528-41-2
Molecular Weight (g/mol)	189.214
MDL Number	MFCD09953133
SMILES	CCOC(=O)CC1=CC=C(C=C1)C#N
Synonym	ethyl 2-4-cyanophenyl acetate,ethyl 4-cyanophenylacetate,ethyl 4-cyanophenyl acetate,4-cyano-phenyl acetic acid ethyl ester,ethyl p-cyanophenylacetate,acmc-1bve3,ethyl 4-cyanobenzeneacetate,ethyl4-cyanophenylacetate,4-cyanophenylacetic acid ethyl ester
IUPAC Name	ethyl 2-(4-cyanophenyl)acetate
InChI Key	DFEWKWBIPMKGFG-UHFFFAOYSA-N
Molecular Formula	C11H11NO2

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Ethyl 2-oxo-4-phenylbutyrate, 90+%

CAS: 64920-29-2 Molecular Formula: C12H14O3 Molecular Weight (g/mol): 206.241 MDL Number: MFCD00037533 InChI Key: STPXIOGYOLJXMZ-UHFFFAOYSA-N Synonym: ethyl 2-oxo-4-phenylbutyrate,ethyl benzylpyruvate,ethyl-2-oxo-4-phenylbutyrate,unii-5ynu9lpt51,5ynu9lpt51,2-oxo-4-phenylbutyric acid ethyl ester,2-oxo-4-phenyl butyric acid ethyl ester,ethyl 2-oxo-4-phenyl-butanoate,2-oxo-4-phenylbutanoic acid ethyl ester,ethyl2-oxo-4-phenylbutyrate PubChem CID: 562087 IUPAC Name: ethyl 2-oxo-4-phenylbutanoate SMILES: CCOC(=O)C(=O)CCC1=CC=CC=C1

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Specifications

PubChem CID	562087
CAS	64920-29-2
Molecular Weight (g/mol)	206.241
MDL Number	MFCD00037533
SMILES	CCOC(=O)C(=O)CCC1=CC=CC=C1
Synonym	ethyl 2-oxo-4-phenylbutyrate,ethyl benzylpyruvate,ethyl-2-oxo-4-phenylbutyrate,unii-5ynu9lpt51,5ynu9lpt51,2-oxo-4-phenylbutyric acid ethyl ester,2-oxo-4-phenyl butyric acid ethyl ester,ethyl 2-oxo-4-phenyl-butanoate,2-oxo-4-phenylbutanoic acid ethyl ester,ethyl2-oxo-4-phenylbutyrate
IUPAC Name	ethyl 2-oxo-4-phenylbutanoate
InChI Key	STPXIOGYOLJXMZ-UHFFFAOYSA-N
Molecular Formula	C12H14O3

(-)-Gallocatechin gallate

CAS: 4233-96-9 Molecular Formula: C22H18O11 Molecular Weight (g/mol): 458.375 MDL Number: MFCD00214298 InChI Key: WMBWREPUVVBILR-NQIIRXRSSA-N Synonym: =--gallocatechin gallate,gallocatechin gallate,=--gallocatechol gallate,unii-irw3c4y31q,gallocatechin gallate gcg,irw3c4y31q,gallocatechin gallate,-,=--gallocatechin-3-o-gallate,2s,3r-5,7-dihydroxy-2-3,4,5-trihydroxyphenyl chroman-3-yl 3,4,5-trihydroxybenzoate,2s,3r-2-3,4,5-trihydroxyphenyl-3,4-dihydro-1 2h-benzopyran-3,5,7-triol 3-3,4,5-trihydroxybenzoate PubChem CID: 199472 IUPAC Name: [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

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Specifications

PubChem CID	199472
CAS	4233-96-9
Molecular Weight (g/mol)	458.375
MDL Number	MFCD00214298
SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Synonym	=--gallocatechin gallate,gallocatechin gallate,=--gallocatechol gallate,unii-irw3c4y31q,gallocatechin gallate gcg,irw3c4y31q,gallocatechin gallate,-,=--gallocatechin-3-o-gallate,2s,3r-5,7-dihydroxy-2-3,4,5-trihydroxyphenyl chroman-3-yl 3,4,5-trihydroxybenzoate,2s,3r-2-3,4,5-trihydroxyphenyl-3,4-dihydro-1 2h-benzopyran-3,5,7-triol 3-3,4,5-trihydroxybenzoate
IUPAC Name	[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
InChI Key	WMBWREPUVVBILR-NQIIRXRSSA-N
Molecular Formula	C22H18O11

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1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid, 97%

CAS: 50920-65-5 Molecular Formula: C7H10N2O2 Molecular Weight (g/mol): 154.169 MDL Number: MFCD00156147 InChI Key: VFMGOJUUTAPPDA-UHFFFAOYSA-N Synonym: 1-ethyl-3-methyl-1h-pyrazole-5-carboxylic acid,1-ethyl-3-methylpyrazole-5-carboxylic acid,2-ethyl-5-methyl-2h-pyrazole-3-carboxylic acid,1h-pyrazole-5-carboxylic acid, 1-ethyl-3-methyl,maybridge1_008579,acmc-20aovb,1-ethyl-3-methyl-1h-pyrazole-5-carboxylicacid,1-ethyl-3-methylpyrazole-5-carboxylic,1h-pyrazole-5-carboxylicacid, 1-ethyl-3-methyl PubChem CID: 2743794 IUPAC Name: 2-ethyl-5-methylpyrazole-3-carboxylic acid SMILES: CCN1C(=CC(=N1)C)C(=O)O

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Specifications

PubChem CID	2743794
CAS	50920-65-5
Molecular Weight (g/mol)	154.169
MDL Number	MFCD00156147
SMILES	CCN1C(=CC(=N1)C)C(=O)O
Synonym	1-ethyl-3-methyl-1h-pyrazole-5-carboxylic acid,1-ethyl-3-methylpyrazole-5-carboxylic acid,2-ethyl-5-methyl-2h-pyrazole-3-carboxylic acid,1h-pyrazole-5-carboxylic acid, 1-ethyl-3-methyl,maybridge1_008579,acmc-20aovb,1-ethyl-3-methyl-1h-pyrazole-5-carboxylicacid,1-ethyl-3-methylpyrazole-5-carboxylic,1h-pyrazole-5-carboxylicacid, 1-ethyl-3-methyl
IUPAC Name	2-ethyl-5-methylpyrazole-3-carboxylic acid
InChI Key	VFMGOJUUTAPPDA-UHFFFAOYSA-N
Molecular Formula	C7H10N2O2

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Ethyl 3-methyl-1H-pyrazole-5-carboxylate, 97%

CAS: 4027-57-0 Molecular Formula: C7H10N2O2 Molecular Weight (g/mol): 154.17 MDL Number: MFCD00052514 InChI Key: BOTXQJAHRCGJEG-UHFFFAOYSA-N PubChem CID: 77645 IUPAC Name: ethyl 5-methyl-1H-pyrazole-3-carboxylate SMILES: CCOC(=O)C1=NNC(C)=C1

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PubChem CID	77645
CAS	4027-57-0
Molecular Weight (g/mol)	154.17
MDL Number	MFCD00052514
SMILES	CCOC(=O)C1=NNC(C)=C1
IUPAC Name	ethyl 5-methyl-1H-pyrazole-3-carboxylate
InChI Key	BOTXQJAHRCGJEG-UHFFFAOYSA-N
Molecular Formula	C7H10N2O2

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Ethyl propionate, 99+%

CAS: 105-37-3 Molecular Formula: C₅H₁₀O₂ Molecular Weight (g/mol): 102.13 MDL Number: MFCD00009308 InChI Key: FKRCODPIKNYEAC-UHFFFAOYSA-N Synonym: ethyl propionate,propanoic acid, ethyl ester,propionic ester,propionic ether,propionic acid, ethyl ester,ethylpropionate,propionate d'ethyle,propanoic acid ethyl ester,ethyl n-propionate,propionic acid ethyl ester PubChem CID: 7749 ChEBI: CHEBI:41330 IUPAC Name: ethyl propanoate SMILES: CCC(=O)OCC

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Specifications

PubChem CID	7749
CAS	105-37-3
Molecular Weight (g/mol)	102.13
ChEBI	CHEBI:41330
MDL Number	MFCD00009308
SMILES	CCC(=O)OCC
Synonym	ethyl propionate,propanoic acid, ethyl ester,propionic ester,propionic ether,propionic acid, ethyl ester,ethylpropionate,propionate d'ethyle,propanoic acid ethyl ester,ethyl n-propionate,propionic acid ethyl ester
IUPAC Name	ethyl propanoate
InChI Key	FKRCODPIKNYEAC-UHFFFAOYSA-N
Molecular Formula	C₅H₁₀O₂

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Cyclopentylacetic acid, 97%

CAS: 1123-00-8 Molecular Formula: C7H12O2 Molecular Weight (g/mol): 128.17 MDL Number: MFCD00001387 InChI Key: YVHAIVPPUIZFBA-UHFFFAOYSA-N Synonym: cyclopentylacetic acid,cyclopentaneacetic acid,cycylopentylacetic acid,carboxymethyl cyclopentane,cyclopentyl acetic acid,cyclopentyacetic acid,cyclopentanacetic acid,cyclopentyl-acetic acid,2-cyclopentylaceticacid,cyclopentane acetic acid PubChem CID: 71606 IUPAC Name: 2-cyclopentylacetic acid SMILES: OC(=O)CC1CCCC1

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Specifications

PubChem CID	71606
CAS	1123-00-8
Molecular Weight (g/mol)	128.17
MDL Number	MFCD00001387
SMILES	OC(=O)CC1CCCC1
Synonym	cyclopentylacetic acid,cyclopentaneacetic acid,cycylopentylacetic acid,carboxymethyl cyclopentane,cyclopentyl acetic acid,cyclopentyacetic acid,cyclopentanacetic acid,cyclopentyl-acetic acid,2-cyclopentylaceticacid,cyclopentane acetic acid
IUPAC Name	2-cyclopentylacetic acid
InChI Key	YVHAIVPPUIZFBA-UHFFFAOYSA-N
Molecular Formula	C7H12O2

Copper(II) cyclohexanebutyrate, AAS, Cu 15.8%

CAS: 2218-80-6 Molecular Formula: C20H36CuO4 Molecular Weight (g/mol): 404.05 MDL Number: MFCD00036399 InChI Key: ZGMZTUJLZVTXNR-UHFFFAOYSA-N Synonym: cyclohexanebutyric acid, copper salt PubChem CID: 131876184 IUPAC Name: copper;4-cyclohexylbutanoic acid SMILES: C1CCC(CC1)CCCC(=O)O.C1CCC(CC1)CCCC(=O)O.[Cu]

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Specifications

PubChem CID	131876184
CAS	2218-80-6
Molecular Weight (g/mol)	404.05
MDL Number	MFCD00036399
SMILES	C1CCC(CC1)CCCC(=O)O.C1CCC(CC1)CCCC(=O)O.[Cu]
Synonym	cyclohexanebutyric acid, copper salt
IUPAC Name	copper;4-cyclohexylbutanoic acid
InChI Key	ZGMZTUJLZVTXNR-UHFFFAOYSA-N
Molecular Formula	C20H36CuO4

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Cyclopentanecarboxylic Acid, 98+%

CAS: 3400-45-1 Molecular Formula: C₆H₁₀O₂ Molecular Weight (g/mol): 114.14 MDL Number: MFCD00001371 InChI Key: JBDSSBMEKXHSJF-UHFFFAOYSA-N Synonym: cyclopentane carboxylic acid,cyclopentylcarboxylic acid,cyclopentancarboxylic acid,cyclopentanoic acid,unii-z6691vh94a,cyclopentylmethanoic acid,pubchem14153,carboxycyclopentane,cyclopentyl carboxylic acid,acmc-209i4g PubChem CID: 18840 IUPAC Name: cyclopentanecarboxylic acid SMILES: C1CCC(C1)C(=O)O

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Specifications

PubChem CID	18840
CAS	3400-45-1
Molecular Weight (g/mol)	114.14
MDL Number	MFCD00001371
SMILES	C1CCC(C1)C(=O)O
Synonym	cyclopentane carboxylic acid,cyclopentylcarboxylic acid,cyclopentancarboxylic acid,cyclopentanoic acid,unii-z6691vh94a,cyclopentylmethanoic acid,pubchem14153,carboxycyclopentane,cyclopentyl carboxylic acid,acmc-209i4g
IUPAC Name	cyclopentanecarboxylic acid
InChI Key	JBDSSBMEKXHSJF-UHFFFAOYSA-N
Molecular Formula	C₆H₁₀O₂

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3-Cyclopentylpropionic acid, 98%

CAS: 140-77-2 Molecular Formula: C8H14O2 Molecular Weight (g/mol): 142.20 MDL Number: MFCD00001392 InChI Key: ZRPLANDPDWYOMZ-UHFFFAOYSA-N Synonym: 3-cyclopentylpropionic acid,cyclopentanepropanoic acid,cyclopentanepropionic acid,3-cylcopentylpropanoic acid,cyclopentylpropionic acid,propionic acid, 3-cyclopentyl,3-cyclopentyl-propionic acid,cypionic acid,3-cyclopentylpropionicacid,cipionate PubChem CID: 8818 ChEBI: CHEBI:50899 IUPAC Name: 3-cyclopentylpropanoic acid SMILES: OC(=O)CCC1CCCC1

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Specifications

PubChem CID	8818
CAS	140-77-2
Molecular Weight (g/mol)	142.20
ChEBI	CHEBI:50899
MDL Number	MFCD00001392
SMILES	OC(=O)CCC1CCCC1
Synonym	3-cyclopentylpropionic acid,cyclopentanepropanoic acid,cyclopentanepropionic acid,3-cylcopentylpropanoic acid,cyclopentylpropionic acid,propionic acid, 3-cyclopentyl,3-cyclopentyl-propionic acid,cypionic acid,3-cyclopentylpropionicacid,cipionate
IUPAC Name	3-cyclopentylpropanoic acid
InChI Key	ZRPLANDPDWYOMZ-UHFFFAOYSA-N
Molecular Formula	C8H14O2

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tert-Butyl acetate, 99%

CAS: 540-88-5 Molecular Formula: C₆H₁₂O₂ Molecular Weight (g/mol): 116.16 MDL Number: MFCD00008807 InChI Key: WMOVHXAZOJBABW-UHFFFAOYSA-N Synonym: t-butyl acetate,acetic acid tert-butyl ester,tert-butyl ethanoate,acetic acid, 1,1-dimethylethyl ester,texaco lead appreciator,acetic acid, tert-butyl ester,tert-butylacetate,tert butyl acetate,1,1-dimethylethyl acetate,1,1-dimethyl acetate PubChem CID: 10908 IUPAC Name: tert-butyl acetate SMILES: CC(=O)OC(C)(C)C

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PubChem CID	10908
CAS	540-88-5
Molecular Weight (g/mol)	116.16
MDL Number	MFCD00008807
SMILES	CC(=O)OC(C)(C)C
Synonym	t-butyl acetate,acetic acid tert-butyl ester,tert-butyl ethanoate,acetic acid, 1,1-dimethylethyl ester,texaco lead appreciator,acetic acid, tert-butyl ester,tert-butylacetate,tert butyl acetate,1,1-dimethylethyl acetate,1,1-dimethyl acetate
IUPAC Name	tert-butyl acetate
InChI Key	WMOVHXAZOJBABW-UHFFFAOYSA-N
Molecular Formula	C₆H₁₂O₂

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1-Naphthylacetic acid, 95%, may cont. up to 5% 2-isomer

CAS: 86-87-3 Molecular Formula: C12H10O2 Molecular Weight (g/mol): 186.21 MDL Number: MFCD00004046 InChI Key: PRPINYUDVPFIRX-UHFFFAOYSA-N Synonym: 1-naphthylacetic acid,1-naphthaleneacetic acid,2-naphthalen-1-yl acetic acid,naphthalene-1-acetic acid,transplantone,phyomone,planofix,1-naphthalene acetic acid,fruitone n,stop-drop PubChem CID: 6862 ChEBI: CHEBI:32918 IUPAC Name: 2-naphthalen-1-ylacetic acid SMILES: OC(=O)CC1=C2C=CC=CC2=CC=C1

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Specifications

PubChem CID	6862
CAS	86-87-3
Molecular Weight (g/mol)	186.21
ChEBI	CHEBI:32918
MDL Number	MFCD00004046
SMILES	OC(=O)CC1=C2C=CC=CC2=CC=C1
Synonym	1-naphthylacetic acid,1-naphthaleneacetic acid,2-naphthalen-1-yl acetic acid,naphthalene-1-acetic acid,transplantone,phyomone,planofix,1-naphthalene acetic acid,fruitone n,stop-drop
IUPAC Name	2-naphthalen-1-ylacetic acid
InChI Key	PRPINYUDVPFIRX-UHFFFAOYSA-N
Molecular Formula	C12H10O2

Monocarboxylic acids and derivatives

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