(3S)-3-phenylbutanoic acid

HCID 852991CAS 772-15-6

Substructure search Find similar structures

Basic information

Standard SMILES: C[C@@H](CC(=O)O)c1ccccc1
InChIKey: ZZEWMYILWXCRHZ-QMMMGPOBSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: (3S)-3-phenylbutanoic acid
IUPAC: (3S)-3-phenylbutanoic acid
English name: (S)-3-Phenylbutyric acid
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

(3S)-3-phenylbutanoic acidRefChem:401422(+)-3-Phenylbutyric acid973-450-7(S)-3-Phenylbutyric acid772-15-6(S)-3-Phenylbutanoic acidMFCD000778423-Phenylbutanoic acid #(S)-3-PhenylbutanoicacidSCHEMBL1149768SCHEMBL27720580

Show more names

(2S)-2-Methyl-3-phenylpropanoic acid(3S)-3-Phenylbutyric acid(S)-3-Phenylisobutyric acid(s)-β-methylhydrocinnamic acid[S,(+)]-2-Benzylpropionic acid(S)-α-Methylbenzenepropionic acid

DTXSID60357380AAA77215AC6792AKOS015840314AKOS015890816AS-58165SY231348CS-0106072

Database identifiers

CAS: 772-15-6
PubChem CID: 852991
DTXSID: DTXSID60357380
EC Number: 973-450-7
Nikkaji: J70.852F

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 94 · 94-95 °C0.3 mm Hg(lit.)
Density: 1.069 g/mL · 1.069 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.518
pka: 4.67 · 4.67±0.10(Predicted)
form: liquid
optical activity: 20 · [α]20/D +57±2°, c =1% in benzene
InChI: 1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKey: ZZEWMYILWXCRHZ-QMMMGPOBSA-N
SMILES: C[C@@H](CC(O)=O)c1ccccc1
UNSPSC Code: 12352002 · 12352002
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Applications · 1 item

Uses(S)-3-Phenylbutyric Acid is used as a sole carbon and energy source in the isolation of Rhodococcus rhodochrous PB1 from compost soil.Also, it is used in the design and synthesis of 2-Acylaminopyridin-4-ylimidazoles as p38 MAP kinase inhibitors in the treatment of many inflammatory disorders.