4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

• ChemBase ID: 104169
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CCCC(=C)C2CC(C)(C)C2CC1
• Canonical SMILES: CC1=CCCC(=C)C2C(CC1)C(C2)(C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3
• InChIKey: NPNUFJAVOOONJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; (4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
• IUPAC Traditional name: 4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; caryophyllene
• Synonyms: β-Caryophyllene; (-)-trans-CARYOPHYLLENE; (Z)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Database IDs

• CAS Number: 87-44-5
• EC Number: 201-746-1
• PubChem SID: 162091581
• PubChem CID: 5322111

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5193095
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193095
• Molar Refractivity: 67.4524 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

• Flash Point: 93°C
• Density: 0.9 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DT8400000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36
• Safety Statements: S:26

DETAILS

MP Biomedicals - 02154944

(β-Caryophyllene) 1 ml = approx. 0.90 g