(1bS,5aS,5bS)-1b,5,5-tetramethyl-H,1H,1bH,2H,3H,4H,5H,5bH-cyclopropa[e]naphthalene

• ChemBase ID: 152479
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CC[C@@]2(CCCC([C@@]32[C@H]1C3)(C)C)C
• Canonical SMILES: CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C
• InChI: InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
• InChIKey: WXQGPFZDVCRBME-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1bS,5aS,5bS)-1b,5,5-tetramethyl-H,1H,1bH,2H,3H,4H,5H,5bH-cyclopropa[e]naphthalene
• IUPAC Traditional name: (1bS,5aS,5bS)-1b,5,5-tetramethyl-H,1H,2H,3H,4H,5bH-cyclopropa[e]naphthalene
• Synonyms: (1S,6S,10S)-2,2,6,9-Tetramethyltricyclo[8.1.0.01.6]undec-8-ene; (-)-Thujopsene; (1S,6S,10S)-2,2,6,9-四甲基三环[8.1.0.01.6]十一烷-8-烯; (-)-罗汉柏烯

Database IDs

• CAS Number: 470-40-6
• EC Number: 207-426-8
• Beilstein Number: 1907465
• PubChem SID: 162246624; 24889200
• PubChem CID: 442402

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

• Boiling Point: 258-260 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.936 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.505

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 89235

Packaging
250 mg in glass bottle