(5R)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol

• ChemBase ID: 173669
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(C(=C)CC[C@H](C1)C(=C)C)O
• Canonical SMILES: CC(=C)[C@@H]1CCC(=C)C(C1)O
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10?/m1/s1
• InChIKey: PNVTXOFNJFHXOK-YHMJZVADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (5R)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol
• Synonyms: (5R)-2-Methylene-5-(1-methylethenyl)cyclohexanol (Mixture of Diastereomers)

Database IDs

• CAS Number: 216655-61-7
• PubChem SID: 164229579
• PubChem CID: 11400874

CALCULATED PROPERTIES

• Molar Refractivity: 46.9233 cm^3
• Polarizability: 18.574406 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.20732
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0469353
• LogD (pH = 7.4): 2.0469353
• Log P: 2.0469353

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexanes
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M304120

Intermediate in the preparation of Perillaldehyde

REFERENCES

• D'Souza, A., et al.: J. Nat. Prod., 67, 700 (2004)