(1R,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane

• ChemBase ID: 152253
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@]31CCC(=C)[C@H](C3)C2(C)C
• Canonical SMILES: C=C1CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1
• InChIKey: DYLPEFGBWGEFBB-GUIRCDHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^1,^5]undecane
• IUPAC Traditional name: (1R,2R,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^1,^5]undecane
• Synonyms: (+)-1,7-Diepi-β-cedrene; (+)-β-Funebrene; (+)-1,7-二表-β-雪松烯; (+)-β-柏木萜烯

Database IDs

• CAS Number: 79120-98-2
• PubChem SID: 162246398; 24871662
• PubChem CID: 16213223

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.159092
• LogD (pH = 7.4): 4.159092
• Log P: 4.159092
• Molar Refractivity: 64.6219 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

• Density: 0.933 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.503
• Optical Rotation: [α]20/D +9±1°, neat

Safety Information

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

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 47992

Packaging
100 mg in glass bottle