3-phenylbutan-1-ol

• ChemBase ID: 149086
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(CCO)c1ccccc1
• Canonical SMILES: OCCC(c1ccccc1)C
• InChI: InChI=1S/C10H14O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
• InChIKey: SQGBBDFDRHDJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbutan-1-ol
• IUPAC Traditional name: 3-phenylbutan-1-ol
• Synonyms: 3-Phenyl-1-butanol; 3-苯基-1-丁醇

Database IDs

• CAS Number: 2722-36-3
• EC Number: 220-335-8
• MDL Number: MFCD00002932
• PubChem SID: 24851295; 162243254
• PubChem CID: 94243

CALCULATED PROPERTIES

• Acid pKa: 15.954784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.226145
• LogD (pH = 7.4): 2.226145
• Log P: 2.226145
• Molar Refractivity: 46.7785 cm^3
• Polarizability: 18.25758 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140 °C/33 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.972 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.52(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3CH(C6H5)CH2CH2OH

DETAILS

Sigma Aldrich - 187976

Packaging
5 g in glass bottle