CAS 2051-95-8 3-Benzoylpropionic acid (HCID 72871)

Names & identifiers

Preferred name: 3-Benzoylpropionic acid
IUPAC: 4-oxo-4-phenylbutanoic acid
English name: 3-Benzoylpropionic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

3-Benzoylpropionic acid2051-95-84-Oxo-4-phenylbutanoic acid4-Oxo-4-phenylbutyric acid3-Benzoylpropanoic acidbeta-Benzoylpropionic acidBenzoylpropionic acidBenzenebutanoic acid, gamma-oxo-Propionic acid, 3-benzoyl-UV05GZ4D9ZCHEBI:64437NSC-2092

Show more names

4-Phenyl-4-oxobutanoic acidBenzenebutanoic acid, .gamma.-oxo-SKL9173-Benzoyl3-benzoylpropionicLABOTEST-BB LT004525523-Benzoylpropinic acidB-BENZOYLPROPIONIC ACID

NSC-51010NSC-229040DTXSID4062149RefChem:93055DTXCID7036329218-135-03-BENZOYLPROPIONICACIDMFCD00002792

Database identifiers

CAS: 2051-95-8
PubChem CID: 72871
DTXSID: DTXSID4062149
ChEMBL: CHEMBL461681
ChEBI: CHEBI:64437
UNII: UV05GZ4D9Z
EC Number: 218-135-0
Nikkaji: J95.768B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 192

Experimental & physicochemical properties

Vapor Pressure0.0000973 [mmHg]

Physical DescriptionLight brown crystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 114 · 114-117 °C(lit.)
Boiling point: 270.41 °C · 270.41°C (rough estimate)
Density: 1.1601 · 1.1601 (rough estimate)
refractive index: 1.537 · 1.5370 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 4.53 · 4.53±0.17(Predicted)
color: White to cream
BRN: 639757 · 639757
InChI: InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey: KMQLIDDEQAJAGJ-UHFFFAOYSA-N
SMILES: C1C=C(C(=O)CCC(=O)O)C=CC=1
CAS DataBase Reference: 2051 · 2051-95-8(CAS DataBase Reference)
FDA UNII: 5 GZ4D9Z · UV05GZ4D9Z
EPA Substance Registry System: Benzenebutanoic acid, .gamma.-oxo- (2051-95-8)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 305 · P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 48 reports by companies.；There are 7 notifications provided by 47 of 48 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)；Eye Irrit. 2 (97.9%)；STOT SE 3 (95.8%)

Regulatory information

Regulatory Information3-Benzoylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenebutanoic acid, .gamma.-oxo-: INACTIVE

Applications · 2 items

Uses3-Benzoylpropionic acid is a carboxylate compound and can be used as a fungicide and an oligonucleotide synthesis reagent.

UsesThese Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements.