CAS 4247-02-3|Isobutyl 4-hydroxybenzoate|isobutyl-4-hydroxybenzoate|2-methylpropyl 4-hydroxybenzoate|Isobutyl 4-hydroxybenzoate|4-羟基苯甲酸异丁酯|ISOBUTYL p-HYDROXYBENZOATE|p-Hydroxybenzoic Acid Is...

General Information

Structure

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

InChI

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

InChIKey

XPJVKCRENWUEJH-UHFFFAOYSA-N

Canonic Smiles

CC(COC(=O)c1ccc(cc1)O)C

Isomeric Smiles

C(=O)(c1ccc(cc1)O)OCC(C)C

Calculated Properties

JChem

Acid pKa

8.499807

H Acceptors

H Donor

LogD (pH = 5.5)

2.9170294

LogD (pH = 7.4)

2.884486

Log P

2.9174607

Molar Refractivity

53.8084

Polarizability

20.87716

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

Isobutyl 4-hydroxybenzoateIsobutyl 4-hydroxybenzoate4-羟基苯甲酸异丁酯ISOBUTYL p-HYDROXYBENZOATEp-Hydroxybenzoic Acid Isobutyl Ester4-Hydroxybenzoic Acid 2-Methylpropyl Ester4-Hydroxybenzoic acid isobutyl esterIsobutyl Paraben2-Methylpropyl p-HydroxybenzoateIsobutyl p-HydroxybenzoateIsobutyl 4-HydroxybenzoateIsobutyl paraben

IUPAC Traditional name

isobutyl-4-hydroxybenzoate

IUPAC name

2-methylpropyl 4-hydroxybenzoate

Names and Identifiers

Registration numbers

EC Number

224-208-8

Beilstein Number

2642305

CAS Number

4247-02-3