(4-butylphenyl)methanol

• ChemBase ID: 146355
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCCCc1ccc(cc1)CO
• Canonical SMILES: CCCCc1ccc(cc1)CO
• InChI: InChI=1S/C11H16O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8,12H,2-4,9H2,1H3
• InChIKey: CIDZDYAPPNMBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butylphenyl)methanol
• IUPAC Traditional name: 4-butylbenzyl alcohol
• Synonyms: 4-Butylbenzyl alcohol; 4-丁基苯甲醇

Database IDs

• CAS Number: 60834-63-1
• MDL Number: MFCD00010258
• PubChem SID: 24856774; 162240553
• PubChem CID: 578288

CALCULATED PROPERTIES

• Acid pKa: 15.053268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0530233
• LogD (pH = 7.4): 3.0530233
• Log P: 3.0530233
• Molar Refractivity: 51.7181 cm^3
• Polarizability: 20.098154 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.962 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.515(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3C6H4CH2OH

DETAILS

Sigma Aldrich - 277622

Packaging
1, 5 g in glass bottle