CAS 90-27-7|2-Phenylbutanoic acid|2-phenylbutanoic acid|α-ethylbenzeneacetic acid|(±)-2-苯基丁酸|α-phenylbutyric acid|α-Ethylphenylacetic acid|α-乙基苯乙酸|(±)-2-Phenylbutyric acid|α-PHE...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₂

Molecular Mass

164.20108

Exact Mass

164.08372962

Charge

InChI

InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

InChIKey

OFJWFSNDPCAWDK-UHFFFAOYSA-N

Canonic Smiles

CCC(c1ccccc1)C(=O)O

Isomeric Smiles

OC(=O)C(c1ccccc1)CC

Calculated Properties

JChem

LogD (pH = 7.4)

-0.08

LogD (pH = 5.5)

1.70

Log P

2.60

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.66

Polar Surface Area

37.30

Polarizability

17.47

Molar Refractivity

46.54

LOG S

-2.03

Data Source

Names and Identifiers

IUPAC Traditional name

α-ethylbenzeneacetic acid α-phenylbutyric acid

Synonyms

2-Phenylbutanoic acid(±)-2-苯基丁酸(±)-2-Phenylbutyric acidα-乙基苯乙酸α-Ethylphenylacetic acidα-PHENYL-n-BUTYRIC ACID(+/-)-2-苯基丁酸(+/-)-alpha-Ethylphenylacetic acid(±)-2-Phenylbutyric acid(RS)-2-Phenylbutanoic Acidα-Ethyl-α-toluic Acidα-Ethylbenzeneacetic Acid2-苯基丁酸2-Ethyl-2-phenylacetic Acid(±)-2-苯基丁酸(+/-)-2-Phenylbutanoic Acid2-Phenylbutyric Acid2-Phenylbutyric acid2-phenylbutyric acidalpha-phenylbutyric acidalpha-ethyl-alpha-toluic acid

IUPAC name

2-phenylbutanoic acid

Names and Identifiers

Registration numbers

EC Number

CAS Number

Beilstein Number

MDL Number