5-{2,3-dimethyltricyclo[2.2.1.02,6]heptan-3-yl}-2-methylpent-2-en-1-ol

• ChemBase ID: 130266
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C/C(=C\CCC1(C)C2CC3C(C2)C13C)/CO
• Canonical SMILES: OC/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C
• InChI: InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3
• InChIKey: PDEQKAVEYSOLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,3-dimethyltricyclo[2.2.1.0^2,^6]heptan-3-yl}-2-methylpent-2-en-1-ol
• IUPAC Traditional name: 5-{2,3-dimethyltricyclo[2.2.1.0^2,^6]heptan-3-yl}-2-methylpent-2-en-1-ol
• Synonyms: Α-Santalol

Database IDs

• CAS Number: 115-71-9
• EC Number: 204-102-8
• PubChem SID: 162224546
• PubChem CID: 5368797
• Wikipedia Title: Α-Santalol

CALCULATED PROPERTIES

• Acid pKa: 16.644024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8203871
• LogD (pH = 7.4): 2.8203871
• Log P: 2.8203871
• Molar Refractivity: 67.4691 cm^3
• Polarizability: 26.563911 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: practically insoluble in water; soluble in diethyl ether; soluble in ethanol
• Apperance: Liquid
• Boiling Point: 166°C
• Density: 0.9770 g/cm^3
• Refractive Index: 1.5017
• Optical Rotation: +10.3°