(4R,4aS)-4,4a-dimethyl-6-(propan-2-ylidene)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

• ChemBase ID: 130267
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: O=C1C=C2CCC(=C(C)C)C[C@@]2(C)[C@H](C)C1
• Canonical SMILES: O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C
• InChI: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
• InChIKey: NIIPDXITZPFFTE-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,4aS)-4,4a-dimethyl-6-(propan-2-ylidene)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
• IUPAC Traditional name: α-vetivone
• Synonyms: Α-Vetivone

Database IDs

• CAS Number: 15764-04-2
• PubChem SID: 162224547
• PubChem CID: 442405
• Chemspider ID: 390847
• Wikipedia Title: Α-Vetivone

CALCULATED PROPERTIES

• Acid pKa: 19.293423
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5982454
• LogD (pH = 7.4): 3.5982454
• Log P: 3.5982454
• Molar Refractivity: 68.8764 cm^3
• Polarizability: 26.51552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: practically insoluble in water; soluble in diethyl ether; soluble in ethanol
• Apperance: colourless solid
• Boiling Point: 270.5°C
• Density: 0.962 g/mL