4-phenylbutan-2-ol

• ChemBase ID: 135642
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(CCc1ccccc1)O
• Canonical SMILES: CC(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
• InChIKey: GDWRKZLROIFUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutan-2-ol
• IUPAC Traditional name: 2-hydroxy-4-phenylbutane
• Synonyms: α-Methyl-benzenepropanol; 4-Phenyl-2-butanol; α-甲基苯丙醇; 4-苯基-2-丁醇

Database IDs

• CAS Number: 2344-70-9
• EC Number: 219-055-9
• MDL Number: MFCD00044349
• PubChem SID: 162229915; 24851389
• PubChem CID: 61302
• FEMA ID: 2879
• Flavis Number: 2.036

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

• Apperance: liquid
• Boiling Point: 132 °C/14 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.970 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5140(lit.)

Safety Information

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

Product Information

• Purity: ≥96.5%; 97%
• Linear Formula: C6H5CH2CH2CH(OH)CH3

DETAILS

Sigma Aldrich - 189685

Packaging
5 g in glass bottle