CAS 826-55-1|2-Methyl-2-phenylpropionic acid|cuminic acid|2-methyl-2-phenylpropanoic acid|α,α-DIMETHYLPHENYLACETIC ACID|α-Methylhydratropic Acid|2,2-Dimethyl-2-phenylacetic Acid|2-Methy...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₂

Molecular Mass

164.20108

Exact Mass

164.08372962

Charge

InChI

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

InChIKey

YYEROYLAYAVZNW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(c1ccccc1)(C)C

Isomeric Smiles

C(=O)(C(C)(c1ccccc1)C)O

Calculated Properties

JChem

Acid pKa

4.613336

H Acceptors

H Donor

LogD (pH = 5.5)

1.7713095

LogD (pH = 7.4)

-0.0052024443

Log P

2.7099948

Molar Refractivity

46.4411

Polarizability

18.198584

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Methyl-2-phenylpropionic acidα,α-DIMETHYLPHENYLACETIC ACIDα-Methylhydratropic Acid2,2-Dimethyl-2-phenylacetic Acid2-Methyl-2-phenylpropionic AcidTH 4161α,α-Dimethylphenylacetic AcidNSC 289522-Methyl-2-phenylpropanoic Acidα,α-Dimethylbenzeneacetic AcidNSC 290952-Phenyl-2-methylpropionic Acid2-Phenylisobutyric Acid2-Phenylisobutyric acidα,α-二甲基苯乙酸alpha,alpha-Dimethylphenylacetic acid

IUPAC Traditional name

cuminic acid

IUPAC name

2-methyl-2-phenylpropanoic acid

Names and Identifiers

Registration numbers

PubChem CID

13222

PubChem SID

162034683

CAS Number

826-55-1