4-phenylbutyric acid

CAS No. 1821-12-1

Formula: C10H12O2
Basic Info

A chemical chaperone involved in protein-folding disorders.

Formula
C10H12O2
Molecular Weight
164.201
Exact Mass
164.084
LogP
2.0939
PSA
37.3
Synonyms

4-Phenylbutanoic acid

4-PHENYLBUTYRIC ACID

4-PHENYL-BUTANOIC ACID

1-Phenylbutyric acid

Benzenebutyric acid

Butyric acid,4-phenyl

Benzenebutanoic acid

4-phenylbutyrate

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Properties
Appearance & Physical State
white to slightly yellowish crystalline powder
Boiling Point
165ºC (10 mmHg)
Melting Point
49-52ºC
Flash Point
>110ºC
Refractive Index
1.489 (20ºC)
Stability
Stable under normal temperatures and pressures.
Storage Condition
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Vapor Pressure
0.000934mmHg at 25°C
Safety Info
Safety Statements
S22-S24/25
WGK Germany
3
Risk Statements
R36/37/38
HS Code
29163900
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : nujol mull
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Mass Spectrum Mass spectrum (electron ionization)
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Raman Spectrum Raman : 4880 A,200 M,powder
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
1417.
Temperature Control
Method
temperature ramp
Comments
He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m
Reference
Peng, C.T.Ding, S.F.Hua, R.L.Yang, Z.C.Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar ColumnsJ. Chromatogr.1988, 436, 137-172.
Lee's RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
Methyl Silicone
Retention index
244.61
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Eckel, W.P.Ross, B.Isensee, R.K.Pentobarbital found in ground waterGround Water1993, 31, 5, 801-804.

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