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2-Phenylbutyric acid

2-Phenylbutyric acid structure

CAS No:
90-27-7
Formula:
C10H12O2
Chemical Name:
2-Phenylbutyric acid
Synonyms:
Benzeneacetic acid,α-ethyl-;Butyric acid,2-phenyl-;α-Ethylbenzeneacetic acid;α-Ethyl-α-toluic acid;α-Phenylbutyric acid;2-Phenylbutanoic acid;α-Ethylphenylacetic acid;2-Phenylbutyric acid;(±)-α-Phenylbutyric acid;(±)-2-Phenylbutyric acid;(±)-α-Ethylphenylacetic acid;(±)-2-Phenylbutanoic acid;(RS)-2-Phenylbutanoic acid;NSC 1860;7782-29-8;14375-30-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

WHITE TO YELLOWISH ADHERING CRYSTALS

Solid

2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.

2-Phenylbutyric acid Basic Attributes

Molecular Weight：

164.2

Exact Mass：

164.20

BRN：

509876

EC Number：

201-982-5

NSC Number：

1860

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

2.3

Appearance：

Solid

Density：

1.066 g/cm³ @ Temp: 26 °C

Melting Point：

47.5 °C

Boiling Point：

271 °C

Flash Point：

>230 °F

Refractive Index：

1.531

Water Solubility：

H2O: insoluble

Storage Conditions：

Refrigerator

Toxicity：

LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-20/21/22

safety instructions：

22-36

RTECS Number：

ET5957500

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 69 companies from 5 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2-phenylbutanoic acid

2-Phenylbutyric acid Use and Manufacturing

Uses

antihyperlipidemic

Manufacturing Info：

Benzeneacetic acid, .alpha.-ethyl-: ACTIVE

Computed Properties

Molecular Weight:164.20
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:164.083729621
Monoisotopic Mass:164.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:148
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Downstream Products

Benzaldehyde

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