2-phenylbutan-2-ol

• ChemBase ID: 111783
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(C)(O)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)(O)C
• InChI: InChI=1S/C10H14O/c1-3-10(2,11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
• InChIKey: XGLHYBVJPSZXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutan-2-ol
• IUPAC Traditional name: 2-phenylbutan-2-ol
• Synonyms: 2-PHENYL-2-BUTANOL; 2-Phenyl-2-butanol; 2-phenylbutan-2-ol; 2-苯基-2-丁醇

Database IDs

• CAS Number: 1565-75-9
• EC Number: 216-364-0
• MDL Number: MFCD00004475
• PubChem SID: 162097166; 24856306
• PubChem CID: 15283

CALCULATED PROPERTIES

• Acid pKa: 14.330143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4255702
• LogD (pH = 7.4): 2.42557
• Log P: 2.4255702
• Molar Refractivity: 46.4549 cm^3
• Polarizability: 18.332232 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 213°C
• Boiling Point: 107-108 °C/20 mmHg(lit.)
• Flash Point: 195 °F; 91 °C
• Density: 0.977 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Hydrophobicity(logP): 2.341

Safety Information

• RTECS: DO5690000
• German water hazard class: 3

Product Information

• Purity: 95%; 99%
• Linear Formula: C6H5C(C2H5)(CH3)OH

DETAILS

MP Biomedicals - 05220922

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 269018

Packaging
5 g in glass bottle