2-phenylbutan-1-ol

• ChemBase ID: 145552
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(CO)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)CO
• InChI: InChI=1S/C10H14O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3
• InChIKey: DNHNBMQCHKKDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2035-94-1
• EC Number: 218-003-2
• MDL Number: MFCD00004742
• PubChem SID: 162239757; 24851057
• PubChem CID: 95542

CALCULATED PROPERTIES

• Acid pKa: 15.378528
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3040988
• LogD (pH = 7.4): 2.3040988
• Log P: 2.3040988
• Molar Refractivity: 46.7015 cm^3
• Polarizability: 18.255955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234-236 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.959 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Hydrophobicity(logP): 2.261

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5CH(C2H5)CH2OH

DETAILS

Sigma Aldrich - 183482

Packaging
5 g in glass bottle