3-cyclohexylpropan-1-ol

• ChemBase ID: 145319
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C1CCC(CC1)CCCO
• Canonical SMILES: OCCCC1CCCCC1
• InChI: InChI=1S/C9H18O/c10-8-4-7-9-5-2-1-3-6-9/h9-10H,1-8H2
• InChIKey: CLYAQFSQLQTVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropan-1-ol
• IUPAC Traditional name: 3-cyclohexylpropan-1-ol
• Synonyms: 3-Cyclohexyl-1-propanol; 3-环己基-1-丙醇

Database IDs

• CAS Number: 1124-63-6
• EC Number: 214-401-5
• MDL Number: MFCD00001528
• PubChem SID: 24858370; 162239525
• PubChem CID: 70763

CALCULATED PROPERTIES

• Acid pKa: 16.785711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.40689
• LogD (pH = 7.4): 2.40689
• Log P: 2.40689
• Molar Refractivity: 43.2853 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.937 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)3OH

DETAILS

Sigma Aldrich - 304409

Packaging
5 mL in glass bottle