3-Phenylbutyric acid (HCID 20724)

Overview

3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.

Names & identifiers

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

Names & synonyms

3-Phenylbutanoic acid3-PHENYLBUTYRIC ACID4593-90-2DTXSID10863421RefChem:95326DTXCID00812044224-987-4beta-Phenylbutyric acid3-PhenylbutyrateMFCD000027253-phenylbutanoatebeta-Methylhydrocinnamic acid

Show more names

3-PhenylbutyrsaeureRARECHEM AL BE 0683(/-)-3-PHENYLBUTYRIC ACID3-PHENYLBUTYRIC ACID 99%BETA-PHENYL-N-BUTYRIC ACID(+/-)-3-phenylbutyric acidb-methyl benzenepropanoic acidBenzenepropanoic acid, b-methyl-

.beta.-Phenyl-n-butyric acidbeta-Methylbenzenepropanoic acidBenzenepropanoic acid, .beta.-methyl-772-17-83-Phenylbutanoic acid #b-Phenylbutyratebeta-PhenylbutyrateBenzenepropanoic acid, beta-methyl-

Database identifiers

CAS: 4593-90-2、772-17-8
PubChem CID: 20724
DTXSID: DTXSID10863421
ChEMBL: CHEMBL2205242
ChEBI: CHEBI:166657
EC Number: 224-987-4
Nikkaji: J80.857A

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

Experimental & physicochemical properties

LogP · 2 items

2.18

Melting Point39 - 37 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 35 · 35-38 °C(lit.)
Boiling point: 170 · 170-172 °C20 mm Hg(lit.)
Density: 1.515 g/mL · 1.515 g/mL at 25 °C(lit.)
refractive index: 1.516 · 1.5160 (estimate)
Flash point: 77 °F · 77 °F
storage temp.: -20 °C · Store at -20°C
pka: 4.67 · 4.67±0.10(Predicted)
form: Solid
color: White to off-white
optical activity: -0.17 ° · -0.1700°(C=1g/100ml CHCL3)
Water Solubility: 9.254 g/L · 9.254g/L(30 ºC)
BRN: 2044322 · 2044322
InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(C)CC(=O)O
CAS DataBase Reference: 4593 · 4593-90-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37/38-10
Safety Statements: 22 · 22-24/25-36-26-16
RIDADR: 1325 · 1325
WGK Germany: 3 · 3
HazardClass: 4.1 · 4.1
PackingGroup: III
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 34 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 1325
hs_code: 2916399090
risk_code: 36/37/38-10
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
safety_code: 22-24/25-36-26-16
hazard_class: 4.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications

Uses3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.

General Description3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

Syntechem Co.,Ltd[email protected]

Additional notes · 1 item

DefinitionChEBI: 3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.