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

• ChemBase ID: 152723
• 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-OSFYFWSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^1,^5]undecane
• IUPAC Traditional name: (+)-β-cedrene
• Synonyms: (+)-β-Cedrene; (1S,2R,5S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01.5]undecane; (+)-β-柏木烯; (1S,2R,5S)-8-亚甲基-2,6,6-三甲基三环[5.3.1.01.5]十一烷

Database IDs

• CAS Number: 546-28-1
• EC Number: 208-898-8
• Beilstein Number: 2244722
• PubChem SID: 162246866
• PubChem CID: 11106485

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Boiling Point: 263-264 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.932 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.502
• Optical Rotation: [α]20/D +14±1°, 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 - 22134

Packaging
100 mg in glass bottle