(1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene

• ChemBase ID: 152822
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCC[C@]2([C@]31CCC2C(C3)(C)C)C
• Canonical SMILES: CC1=CCC[C@]2([C@]31CCC2C(C3)(C)C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12?,14-,15-/m1/s1
• InChIKey: ZCJQJJWNFDNQGZ-JENMUQSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.0^1,^6]undec-2-ene
• IUPAC Traditional name: (1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.0^1,^6]undec-2-ene
• Synonyms: (1S,7aS)-1,2,3,6,7,7a-Hexahydro-2,2,4,7a-tetramethyl-1,3a-ethano-3aH-indene; (-)-α-Neoclovene; (1S,7aS)-1,2,3,6,7,7a-六氢-2,2,4,7a-四甲基-1,3a-桥亚乙基-3aH-茚; (-)-α-新丁香三环烯

Database IDs

• CAS Number: 4545-68-0
• MDL Number: MFCD00077832
• PubChem SID: 162246965; 24886360
• PubChem CID: 71311571

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1141863
• LogD (pH = 7.4): 4.1141863
• Log P: 4.1141863
• Molar Refractivity: 65.6209 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 114 °C; 237.2 °F
• Density: 0.951 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.508
• Optical Rotation: [α]20/D -79±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 72078

Other Notes
Rearrangement product of caryophyllene1; Main volatile constituent of ginseng2
Packaging
1 g in glass bottle