3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

• ChemBase ID: 127879
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: OC1CCCC(C1)C1CC2C(C)(C)C(C)C1C2
• Canonical SMILES: OC1CCCC(C1)C1CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3
• InChIKey: BWVZAZPLUTUBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
• IUPAC Traditional name: isobornyl cyclohexanol
• Synonyms: Isocamphyl cyclohexanol; 3-[5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl]cyclohexan-1-ol; Isobornyl cyclohexanol

Database IDs

• CAS Number: 3407-42-9
• EC Number: 222-294-1
• PubChem SID: 162222196
• PubChem CID: 103005
• Wikipedia Title: Isobornyl_cyclohexanol

CALCULATED PROPERTIES

• Acid pKa: 18.309834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7091093
• LogD (pH = 7.4): 3.7091093
• Log P: 3.7091093
• Molar Refractivity: 71.2408 cm^3
• Polarizability: 28.645954 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless to pale yellow clear viscous liquid
• Boiling Point: 302 °C
• Flash Point: 110 °C
• Density: 0.97 g/mL

Safety Information

• Risk Statements: R36/38
• Safety Statements: S26 S36