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Benzenepentanoic acid

Benzenepentanoic acid structure

CAS No:
2270-20-4
Formula:
C11H14O2
Chemical Name:
Benzenepentanoic acid
Synonyms:
Benzenepentanoic acid;Valeric acid,5-phenyl-;Valeric acid,δ-phenyl-;Phenylvaleric acid;5-Phenylvaleric acid;Phenylpentanoic acid;5-Phenylpentanoic acid;δ-Phenylvaleric acid;NSC 65637
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

5-Phenylvaleric acid (5-Phenylpentanoic acid) is a pentanoic acid of bacterial origin, occasionally found in human biofluids.

Solid

5-phenylpentanoic acid is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid.

Benzenepentanoic acid Basic Attributes

Molecular Weight：

178.23

Exact Mass：

178.23

EC Number：

218-872-8

UNII：

XYJ5U8LCQ8

NSC Number：

65637

DSSTox ID：

DTXSID80177229

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

2.7

Appearance：

Solid

Density：

1.1±0.1 g/cm3

Melting Point：

57.5 °C

Boiling Point：

190 °C

Flash Point：

227.2±17.2 °C

Refractive Index：

1.528

Water Solubility：

1.777g/L(30 ºC)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S22-S24/25

RTECS Number：

YV7816000

Marks：

Precautionary statement(s)：

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

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-phenylvaleric acid

Benzenepentanoic acid Use and Manufacturing

5-phenylvaleric acid is used as organic intermediates.

Computed Properties

Molecular Weight:178.23
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes