3,9-dimethyltricyclo[5.2.1.02,6]deca-3,8-diene

• ChemBase ID: 108463
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: CC1=CCC2C3CC(C12)C(=C3)C
• Canonical SMILES: CC1=CCC2C1C1CC2C=C1C
• InChI: InChI=1S/C12H16/c1-7-3-4-10-9-5-8(2)11(6-9)12(7)10/h3,5,9-12H,4,6H2,1-2H3
• InChIKey: NUAKIPFPYYHNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-dimethyltricyclo[5.2.1.0^2,^6]deca-3,8-diene; 3,9-dimethyltricyclo[5.2.1.0^{2,6}]deca-3,8-diene
• IUPAC Traditional name: 3,9-dimethyltricyclo[5.2.1.0^2,^6]deca-3,8-diene; 3,9-dimethyltricyclo[5.2.1.0^{2,6}]deca-3,8-diene
• Synonyms: Methylcyclopentadiene dimer; METHYLCYCLOPENTADIENE; 甲基环戊二烯二聚物

Database IDs

• CAS Number: 26472-00-4
• EC Number: 247-724-5
• MDL Number: MFCD00082297
• PubChem SID: 162094382
• PubChem CID: 2723852

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: ^=-50°C
• Boiling Point: 198-201°C
• Flash Point: 26°C(79°F)
• Density: 0.940
• Refractive Index: 1.4980

Safety Information

• RTECS: PC1075000
• European Hazard Symbols: Toxic (T)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 45-46-10
• Safety Statements: 53-20-23-36/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H340-H350-H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P405-P501A

Product Information

• Purity: tech. 90%, stab. with 200ppm 4-tert-butylcatechol

DETAILS

MP Biomedicals - 05207440

MP Biomedicals Rare Chemical collection

REFERENCES

• Dissociates to the monomeric diene on heating, compare Dicyclopentadiene, A13643.