4-phenylbutan-1-ol

• ChemBase ID: 68731
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: C(CCCc1ccccc1)O
• Canonical SMILES: OCCCCc1ccccc1
• InChI: InChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: LDZLXQFDGRCELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutan-1-ol
• IUPAC Traditional name: 4-phenylbutanol; p-hydroxybutylbenzene
• Synonyms: 4-PHENYL BUTANOL-1; 4-Phenylbutan-1-ol; 4-Phenyl-1-butanol; 4-苯基-1-丁醇

Database IDs

• CAS Number: 3360-41-6
• EC Number: 222-128-8
• MDL Number: MFCD00002971
• Beilstein Number: 2042122
• PubChem SID: 162034461; 24851129; 24887275
• PubChem CID: 76889

CALCULATED PROPERTIES

• Acid pKa: 15.974289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3836946
• LogD (pH = 7.4): 2.3836946
• Log P: 2.3836946
• Molar Refractivity: 46.8309 cm^3
• Polarizability: 18.258574 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138/140°C/14mm; 138-140°C/14mm; 140-142 °C/14 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 0.975; 0.984 g/mL at 20 °C(lit.)
• Refractive Index: 1.5210; n20/D 1.521; n20/D 1.521(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 99%
• Grade: purum
• Linear Formula: C6H5(CH2)4OH

DETAILS

MP Biomedicals - 05222296

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184756

Packaging
10, 50 g in glass bottle