[(1R,2S,7R,8S,9S)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-yl]methanol

• ChemBase ID: 139237
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C[C@@]12CCCC([C@H]3[C@H]1CC[C@H]3[C@@H]2CO)(C)C
• Canonical SMILES: OC[C@H]1[C@@H]2CC[C@H]3[C@@]1(C)CCCC([C@H]23)(C)C
• InChI: InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1
• InChIKey: VZJHQHUOVIDRCF-DGMCESFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S,7R,8S,9S)-3,3,7-trimethyltricyclo[5.4.0.0^2,^9]undecan-8-yl]methanol
• IUPAC Traditional name: [(1R,2S,7R,8S,9S)-3,3,7-trimethyltricyclo[5.4.0.0^2,^9]undecan-8-yl]methanol
• Synonyms: (1S,11S)-3,3,7-Trimethyltricyclo[5.3.1.02.8]undecane-11-methanol; (-)-Isolongifolol; (1S,11S)-3,3,7-四甲基三环[5.3.1.02.8]十一烷-11-甲醇; (-)-异长叶醇

Database IDs

• CAS Number: 1139-17-9
• EC Number: 207-415-8
• MDL Number: MFCD00142345
• Beilstein Number: 3195912
• PubChem SID: 162233485; 24881067
• PubChem CID: 16217350

CALCULATED PROPERTIES

• Polarizability: 26.800741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.545065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1480126
• LogD (pH = 7.4): 3.1480129
• Log P: 3.1480129
• Molar Refractivity: 66.6961 cm^3

PROPERTIES

Physical Property

• Melting Point: 113-114 °C
• Optical Rotation: [α]20/D -58±1°, c = 1% in petroleum ether

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Empirical Formula (Hill Notation): C15H26O