(2E)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol

• ChemBase ID: 130269
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C/C(=C\CCC1(C)C(=C)C2CC1CC2)/CO
• Canonical SMILES: OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C
• InChI: InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+
• InChIKey: OJYKYCDSGQGTRJ-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol
• IUPAC Traditional name: Β-santalol
• Synonyms: Β-Santalol

Database IDs

• CAS Number: 77-42-9
• EC Number: 201-027-2
• PubChem SID: 162224549
• PubChem CID: 5368798
• Wikipedia Title: Β-Santalol

CALCULATED PROPERTIES

• Acid pKa: 16.644024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2385383
• LogD (pH = 7.4): 3.2385383
• Log P: 3.2385383
• Molar Refractivity: 69.2271 cm^3
• Polarizability: 27.066486 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: 177°C
• Density: 0.9717 g/cm^3
• Refractive Index: 1.5100
• Optical Rotation: -87.1°