(1S,2S,3R,4S,6R,7R,8S)-1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.02,4.03,7]decane

• ChemBase ID: 150834
• 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]1[C@@]2([C@H]1C3)C)C
• Canonical SMILES: CC([C@@H]1CC[C@]2([C@H]3[C@H]1[C@H]1[C@@H]([C@]21C)C3)C)C
• InChI: InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14-,15-/m0/s1
• InChIKey: XBWACJDEQIZTPR-YIZGKYRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,6R,7R,8S)-1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0^2,^4.0^3,^7]decane
• IUPAC Traditional name: (1S,2S,3R,4S,6R,7R,8S)-8-isopropyl-1,2-dimethyltetracyclo[4.4.0.0^2,^4.0^3,^7]decane
• Synonyms: (+)-Cyclosativene; (+)-环苜蓿烯

Database IDs

• CAS Number: 22469-52-9
• MDL Number: MFCD00084734
• Beilstein Number: 6791339
• PubChem SID: 162244994; 24868414
• PubChem CID: 16212927

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7279127
• LogD (pH = 7.4): 3.7279127
• Log P: 3.7279127
• Molar Refractivity: 62.9374 cm^3
• Polarizability: 25.476734 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C/10 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488; n20/D 1.488(lit.)
• Optical Rotation: [α]20/D +78±1°, neat; [α]20/D +78°, neat

Safety Information

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

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 448559

Packaging
100 mg in glass bottle