1-phenylbutan-2-ol

• ChemBase ID: 112710
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(O)Cc1ccccc1
• Canonical SMILES: CCC(Cc1ccccc1)O
• InChI: InChI=1S/C10H14O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
• InChIKey: LYUPJHVGLFETDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-2-ol
• IUPAC Traditional name: 1-phenylbutan-2-ol
• Synonyms: 1-PHENYL-2-BUTANOL; 1-Phenyl-2-butanol; α-Ethylphenethyl alcohol; 1-phenylbutan-2-ol; 1-苯基-2-丁醇; α-乙基苯乙醇

Database IDs

• CAS Number: 701-70-2
• EC Number: 211-858-2
• MDL Number: MFCD00004571
• PubChem SID: 162098249; 24851415
• PubChem CID: 92833

CALCULATED PROPERTIES

• Acid pKa: 15.162188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4336548
• LogD (pH = 7.4): 2.4336545
• Log P: 2.4336548
• Molar Refractivity: 46.5717 cm^3
• Polarizability: 18.25681 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-127 °C/25 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.989 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)
• Hydrophobicity(logP): 2.171

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CH2CH(C2H5)OH

DETAILS

MP Biomedicals - 05225459

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190136

Packaging
1 g in glass bottle