2-Oxo-4-phenylbutyric acid

HCID 69732CAS 710-11-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(=O)CCc1ccccc1
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Overview

2-Oxo-4-phenylbutyric acid is a member of benzenes.

Names & identifiers

Preferred name: 2-Oxo-4-phenylbutyric acid
IUPAC: 2-oxo-4-phenylbutanoic acid
English name: 2-Oxo-4-phenylbutyric acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

2-oxo-4-phenylbutanoic acid710-11-22-Oxo-4-phenylbutyric acidEINECS 211-916-7DTXSID10221224RefChem:477745DTXCID10143715211-916-72-Oxo-4-phenyl-butyric acidbenzylpyruvic acidMFCD00969471Benzenebutanoic acid, alpha-oxo-

Show more names

CHEMBRDG-BB 40135982-oxo-4-phenyl butanα-Oxobenzenebutanoic acidα-oxo-4-phenylbutanoic Acid4-Oxo-2-Phenylbutanoic acidA-CARBONYLPHENYLBUTYRIC ACID2-OXO-4-PHENYL BUTANOIC ACIDα-CARBONYLPHENYLBUTYRIC ACID

alpha-Oxobenzenebutanoic acid4-phenyl-2-oxobutanoic acidBenzenebutanoic acid, a-oxo-2-oxo-4-phenyl-butanoic acid2-Oxo-4-phenylbutanoate4-phenyl-2-oxobutyric acidCHEMBL16281SCHEMBL258545

Database identifiers

CAS: 710-11-2
PubChem CID: 69732
DTXSID: DTXSID10221224
ChEMBL: CHEMBL16281
ChEBI: CHEBI:181422
UNII: ZRJ8BR4W8R
EC Number: 211-916-7
Nikkaji: J193.081H

Properties

Computed structural properties

XLogP: 1.6
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

Physicochemical properties

Melting point: 47 to · 47.0 to 51.0 °C
Boiling point: 314.4 · 314.4±21.0 °C(Predicted)
Density: 1.212 · 1.212±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.53 · 2.53±0.54(Predicted)
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)CCC(=O)C(=O)O
CAS DataBase Reference: 710 · 710-11-2(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 2915601990 · 2915601990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (75%)

Safety data

hs_code: 2915601990
risk_code: 41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313