2,6,6,9-tetramethylcycloundeca-1,4,8-triene

• ChemBase ID: 127732
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C1=CC(C)(C)CC=C(CCC=C(C1)C)C
• Canonical SMILES: CC1=CCC(C)(C)C=CCC(=CCC1)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: FAMPSKZZVDUYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6,9-tetramethylcycloundeca-1,4,8-triene
• IUPAC Traditional name: α-humulen
• Synonyms: alpha-Caryophyllene; 3,7,10-Humulatriene; Humulene

Database IDs

• CAS Number: 6753-98-6
• PubChem SID: 162222050
• PubChem CID: 5281520
• CHEBI ID: 5768
• CHEMBL: 251280
• Chemspider ID: 4444853
• Wikipedia Title: Humulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.878279
• LogD (pH = 7.4): 4.878279
• Log P: 4.878279
• Molar Refractivity: 71.5485 cm^3
• Polarizability: 27.019737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale yellowish green clear liquid
• Boiling Point: 106-107 °C at 5 mmHg
• Density: 0.886 g/cm^3

Safety Information

• LD50: >48 mg/kg