4-[4-(hydroxymethyl)phenyl]butanoic acid

• ChemBase ID: 301537
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1cc(ccc1CCCC(=O)O)CO
• Canonical SMILES: OCc1ccc(cc1)CCCC(=O)O
• InChI: InChI=1S/C11H14O3/c12-8-10-6-4-9(5-7-10)2-1-3-11(13)14/h4-7,12H,1-3,8H2,(H,13,14)
• InChIKey: ARQOQWJJSPCEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)phenyl]butanoic acid
• IUPAC Traditional name: 4-[4-(hydroxymethyl)phenyl]butanoic acid
• Synonyms: 4-(4-Methoxyphenyl)butyric acid

Database IDs

• CAS Number: 4521-28-2
• EC Number: 224-849-3
• MDL Number: MFCD00004404
• Beilstein Number: 2416568

CALCULATED PROPERTIES

• Acid pKa: 4.468109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66368127
• LogD (pH = 7.4): -1.1018066
• Log P: 1.7327816
• Molar Refractivity: 53.3835 cm^3
• Polarizability: 20.663752 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%