1-phenylpentan-2-ol

• ChemBase ID: 138178
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCCC(Cc1ccccc1)O
• Canonical SMILES: CCCC(Cc1ccccc1)O
• InChI: InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3
• InChIKey: FCURFTSXOIATDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpentan-2-ol
• IUPAC Traditional name: 1-phenylpentan-2-ol
• Synonyms: α-Propylphenethyl alcohol; 1-Phenyl-2-pentanol; α-丙基苯乙醇; 1-苯基-2-戊醇

Database IDs

• CAS Number: 705-73-7
• EC Number: 211-887-0
• MDL Number: MFCD00004580
• PubChem SID: 162232436
• PubChem CID: 61202
• FEMA ID: 2953
• Council of Europe Number: 83c
• Flavis Number: 2.034

CALCULATED PROPERTIES

• Acid pKa: 15.15366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8782234
• LogD (pH = 7.4): 2.8782234
• Log P: 2.8782234
• Molar Refractivity: 51.1727 cm^3
• Polarizability: 20.103306 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Organoleptic: earthy; green; sweet

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99%; 99%
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - W295302

Features and Benefits
Mild green, sweet, earthy