4,8-dimethyl-2-(propan-2-yl)azulene

• ChemBase ID: 130139
• Molecular Formular: C15H18
• Molecular Mass: 198.30342
• Monoisotopic Mass: 198.14085058
• SMILES: c12c(cccc(c1cc(c2)C(C)C)C)C
• Canonical SMILES: Cc1cccc(c2c1cc(c2)C(C)C)C
• InChI: InChI=1S/C15H18/c1-10(2)13-8-14-11(3)6-5-7-12(4)15(14)9-13/h5-10H,1-4H3
• InChIKey: APVKGMMYGFJZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-(propan-2-yl)azulene
• IUPAC Traditional name: vetivazulene
• Synonyms: Vetivazulene

Database IDs

• CAS Number: 529-08-8
• PubChem SID: 162224423
• PubChem CID: 68253
• Chemspider ID: 61551
• Wikipedia Title: Vetivazulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2345743
• LogD (pH = 7.4): 5.2345743
• Log P: 5.2345743
• Molar Refractivity: 66.7814 cm^3
• Polarizability: 27.009884 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 32-33 °C