(2,6,6-trimethylcyclohex-1-en-1-yl)methanol

• ChemBase ID: 165174
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1CCC(=C(C1(C)C)CO)C
• Canonical SMILES: OCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3
• InChIKey: QWNGCDQJLXENDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6,6-trimethylcyclohex-1-en-1-yl)methanol
• IUPAC Traditional name: (2,6,6-trimethylcyclohex-1-en-1-yl)methanol
• Synonyms: 2,6,6-Trimethyl-1-cyclohexene-1-methanol; Cyclogeranyl Alcohol; β-Cyclogeraniol

Database IDs

• CAS Number: 472-20-8
• PubChem SID: 162259307
• PubChem CID: 111664

CALCULATED PROPERTIES

• Acid pKa: 17.796959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.098508
• LogD (pH = 7.4): 2.098508
• Log P: 2.098508
• Molar Refractivity: 48.085 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Waxy Low Melting Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere