4,9-dimethyltricyclo[5.2.1.0^{2,6}]deca-3,8-diene

• ChemBase ID: 79065
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: CC1=CC2CC1C1C2CC(=C1)C
• Canonical SMILES: CC1=CC2C(C1)C1CC2C(=C1)C
• InChI: InChI=1S/C12H16/c1-7-3-11-9-5-8(2)10(6-9)12(11)4-7/h4-5,9-12H,3,6H2,1-2H3
• InChIKey: IYQYZZHQSZMZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9-dimethyltricyclo[5.2.1.0^{2,6}]deca-3,8-diene
• IUPAC Traditional name: 4,9-dimethyltricyclo[5.2.1.0^{2,6}]deca-3,8-diene
• Synonyms: Dimethyldicyclopentadiene; 2,5-Dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene; Methylcyclopentadiene dimer 95%

Database IDs

• CAS Number: 26472-00-4
• MDL Number: MFCD00082297
• PubChem SID: 162043828
• PubChem CID: 3437714

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6509159
• LogD (pH = 7.4): 2.6509159
• Log P: 2.6509159
• Molar Refractivity: 52.9932 cm^3
• Polarizability: 20.213806 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -51°C
• Boiling Point: 198-201°C
• Flash Point: 26°C
• Density: 0.941

Safety Information

• Storage Warning: Flammable/Carcinogenic/Mutagenic