tricyclo[3.3.2.02,8]deca-3,6,9-triene

• ChemBase ID: 126277
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: C1=CC2C=CC3C(C=C2)C13
• Canonical SMILES: C1=CC2C3C2C=CC1C=C3
• InChI: InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H
• InChIKey: UKFBVTJTKMSPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[3.3.2.0^2,^8]deca-3,6,9-triene
• IUPAC Traditional name: bullvalene
• Synonyms: Bullvalen; Bullvalene

Database IDs

• CAS Number: 1005-51-2
• PubChem SID: 162220616
• PubChem CID: 136796
• Chemspider ID: 120549
• Wikipedia Title: Bullvalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8022716
• LogD (pH = 7.4): 1.8022716
• Log P: 1.8022716
• Molar Refractivity: 45.5458 cm^3
• Polarizability: 16.289682 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96°C
• Boiling Point: decomposition at about 400°C