[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]methanol

• ChemBase ID: 165175
• 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-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]methanol
• IUPAC Traditional name: [2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]methanol
• Synonyms: 6,6-Dimethyl-2-(methyl-d3)-1-cyclohexene-3,3-d2-1-methanol; β-Cyclogeraniol-d5

Database IDs

• CAS Number: 78995-99-0
• PubChem SID: 162259308
• PubChem CID: 12305412

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: Pale Yellow Oil