(1S,6R,7S)-2,7,8,8-tetramethyltricyclo[5.2.2.01,6]undec-3-ene

• ChemBase ID: 156695
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1C=CC[C@@H]2[C@@]31CC[C@@]2(C(C3)(C)C)C
• Canonical SMILES: CC1C=CC[C@@H]2[C@@]31CC[C@@]2(C(C3)(C)C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-7-12-14(4)8-9-15(11,12)10-13(14,2)3/h5-6,11-12H,7-10H2,1-4H3/t11?,12-,14-,15-/m0/s1
• InChIKey: YMVKPMRERBBIPA-WJBIIUEVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01863757
• PubChem SID: 162250832
• PubChem CID: 71312352

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.157844
• LogD (pH = 7.4): 4.157844
• Log P: 4.157844
• Molar Refractivity: 65.8875 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: 112 °C; 233.6 °F
• Density: 0.95 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.504

Safety Information

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

Product Information

• Purity: ≥95.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C15H24