(6S)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene

• ChemBase ID: 152763
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C
• Canonical SMILES: CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C
• InChI: InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1
• InChIKey: WLNGPDPILFYWKF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene
• IUPAC Traditional name: (+)-β-chamigrene
• Synonyms: (R)-11-Methylene-3,7,7-trimethylspiro[5.5]undec-2-ene; (-)-β-Chamigrene; (R)-11-亚甲基-3,7,7-三甲基螺[5.5]十一碳-2-烯; (-)-β-花柏烯

Database IDs

• CAS Number: 18431-82-8
• MDL Number: MFCD01862980
• Beilstein Number: 2553619
• PubChem SID: 162246906; 24853456
• PubChem CID: 12302844

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.532337
• LogD (pH = 7.4): 4.532337
• Log P: 4.532337
• Molar Refractivity: 67.3789 cm^3
• Polarizability: 26.500362 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 1.511
• Optical Rotation: [α]20/D -77±3°, 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