4-cyclohexylbutan-1-ol

• ChemBase ID: 111904
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: OCCCCC1CCCCC1
• Canonical SMILES: OCCCCC1CCCCC1
• InChI: InChI=1S/C10H20O/c11-9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9H2
• InChIKey: NZEBWPHHIQAVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbutan-1-ol
• IUPAC Traditional name: 4-cyclohexylbutan-1-ol
• Synonyms: Cyclohexanebutanol; 4-Cyclohexyl-1-butanol; 4-CYCLOHEXL-1-BUTANOL; 环己烷丁醇; 4-环己基-1-丁醇

Database IDs

• CAS Number: 4441-57-0
• EC Number: 224-664-8
• MDL Number: MFCD00001531
• PubChem SID: 162097175; 24851827
• PubChem CID: 78182

CALCULATED PROPERTIES

• Acid pKa: 16.843937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8514585
• LogD (pH = 7.4): 2.8514585
• Log P: 2.8514585
• Molar Refractivity: 47.8863 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C/4 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.902 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C6H11(CH2)4OH

DETAILS

MP Biomedicals - 05221663

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 197408

Packaging
5 g in glass bottle