(1R,3S,6S,7R,8R)-3-methyl-2-methylidene-6-(propan-2-yl)tricyclo[5.2.1.03,8]decane

• ChemBase ID: 156143
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C
• Canonical SMILES: CC([C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C)C
• InChI: InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1
• InChIKey: CGZBLYYTRIVVTD-XLWJZTARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,6S,7R,8R)-3-methyl-2-methylidene-6-(propan-2-yl)tricyclo[5.2.1.0^3,^8]decane
• IUPAC Traditional name: (1R,3S,6S,7R,8R)-6-isopropyl-3-methyl-2-methylidenetricyclo[5.2.1.0^3,^8]decane
• Synonyms: (-)-Isosativene; (-)-异洒剔烯

Database IDs

• CAS Number: 24959-83-9
• MDL Number: MFCD00084735
• Beilstein Number: 6791879
• PubChem SID: 24881730; 162250281
• PubChem CID: 16217514

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.146064
• LogD (pH = 7.4): 4.146064
• Log P: 4.146064
• Molar Refractivity: 64.6954 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/10 mmHg(lit.)
• Density: 0.924 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.497
• Optical Rotation: [α]20/D -31.5±0.5°, 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)
• Grade: purum
• Empirical Formula (Hill Notation): C15H24