4-(3-hydroxybutyl)-2-methoxyphenol

• ChemBase ID: 88392
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: Oc1c(cc(cc1)CCC(C)O)OC
• Canonical SMILES: COc1cc(CCC(O)C)ccc1O
• InChI: InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3
• InChIKey: GTLGHKNKLRZSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxybutyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(3-hydroxybutyl)-2-methoxyphenol
• Synonyms: 2-Hydroxy-5-(3-hydroxybut-1-yl)anisole; 4-(3-Hydroxybut-1-yl)-2-methoxyphenol

Database IDs

• CAS Number: 39728-80-8
• PubChem SID: 162075350
• PubChem CID: 3016110

CALCULATED PROPERTIES

• Acid pKa: 10.277121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8944571
• LogD (pH = 7.4): 1.893892
• Log P: 1.8944644
• Molar Refractivity: 55.0928 cm^3
• Polarizability: 21.359755 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold