(2S)-4-phenylbutan-2-ol

• ChemBase ID: 144679
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: C[C@@H](CCc1ccccc1)O
• Canonical SMILES: C[C@@H](CCc1ccccc1)O
• InChI: InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1
• InChIKey: GDWRKZLROIFUML-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-phenylbutan-2-ol
• IUPAC Traditional name: (2S)-4-phenylbutan-2-ol
• Synonyms: (S)-(+)-4-Phenyl-2-butanol; (S)-(+)-4-苯基-2-丁醇

Database IDs

• CAS Number: 22148-86-3
• MDL Number: MFCD03093082
• Beilstein Number: 4859487
• PubChem SID: 162238891; 24879722
• PubChem CID: 6994425

CALCULATED PROPERTIES

• Acid pKa: 15.652934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.355701
• LogD (pH = 7.4): 2.355701
• Log P: 2.355701
• Molar Refractivity: 46.6487 cm^3
• Polarizability: 18.258432 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-207 °C(lit.); 239°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.976 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.5170; n20/D 1.5150(lit.)
• Optical Rotation: [α]20/D +15.8°, c = 1% in chloroform; +14 (neat)

Safety Information

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

Product Information

• Purity: 97%, ee 99%; 98%
• Optical Purity: 99% (ee) (GLC)
• Linear Formula: C6H5(CH2)2CH(OH)CH3

DETAILS

Sigma Aldrich - 558095

Packaging
1 g in glass bottle