(4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene

• ChemBase ID: 295515
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1
• Canonical SMILES: CC(=CCC/C(=C\1/CCC(=CC1)C)/C)C
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
• InChIKey: XBGUIVFBMBVUEG-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
• IUPAC Traditional name: (Z)-gamma-bisabolene
• Synonyms: 4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene; Bisabolene, mixture of isomers; 4-(1,5-二甲基-4-己烯亚基)-1-甲基环己烯, 混合异构体

Database IDs

• CAS Number: 495-62-5
• EC Number: 207-805-8
• MDL Number: MFCD00129080
• PubChem SID: 180681046
• PubChem CID: 3033866

CALCULATED PROPERTIES

• Log P: 4.7779355
• Molar Refractivity: 71.0888 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7779355
• LogD (pH = 7.4): 4.7779355

PROPERTIES

Physical Property

• Density: 0.89
• Refractive Index: 1.4940

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GW6060000
• TSCA Listed: 是