(1S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodec-2-ene

• ChemBase ID: 152690
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@]12CCC[C@]3(C1)C=CC([C@H]3CC2)(C)C
• Canonical SMILES: C[C@]12CCC[C@@]3(C2)[C@H](CC1)C(C=C3)(C)C
• InChI: InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m1/s1
• InChIKey: MKZIRHIVARSBHI-VHDGCEQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0^1,^5]dodec-2-ene
• IUPAC Traditional name: (1S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0^1,^5]dodec-2-ene
• Synonyms: (-)-Clovene; (-)-丁香三环烯

Database IDs

• CAS Number: 469-92-1
• MDL Number: MFCD00210036
• Beilstein Number: 2044272
• PubChem SID: 24856652; 162246833
• PubChem CID: 71311566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3153934
• LogD (pH = 7.4): 4.3153934
• Log P: 4.3153934
• Molar Refractivity: 65.9399 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

• Refractive Index: n20/D 1.495
• Optical Rotation: [α]20/D -27.5±1°, c = 1% in chloroform

Safety Information

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

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 27553

Packaging
100 mg in glass bottle