(1R,2S,3S,6S,8S)-6-methyl-7-methylidene-3-(propan-2-yl)tricyclo[4.4.0.02,8]decane

• ChemBase ID: 152274
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H](C2=C)CC3)C
• Canonical SMILES: CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@H](CC3)C2=C)C)C
• InChI: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m0/s1
• InChIKey: VOBBUADSYROGAT-VYDRJRHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,6S,8S)-6-methyl-7-methylidene-3-(propan-2-yl)tricyclo[4.4.0.0^2,^8]decane
• IUPAC Traditional name: (1R,2S,3S,6S,8S)-3-isopropyl-6-methyl-7-methylidenetricyclo[4.4.0.0^2,^8]decane
• Synonyms: (+)-Sativene; (+)-苜蓿烯

Database IDs

• CAS Number: 3650-28-0
• MDL Number: MFCD00084731
• Beilstein Number: 6566323
• PubChem SID: 24888238; 162246419
• PubChem CID: 11275742

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: 256 °C(lit.)
• Density: 0.921 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.496
• Optical Rotation: [α]20/D +176±3°, c = 10% in ethanol

Safety Information

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

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 84590

Packaging
100 mg in glass bottle