2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 103483
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CCC2CC1C2(C)C
• Canonical SMILES: CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
• InChIKey: GRWFGVWFFZKLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: α-pinene
• Synonyms: (-)-α-PINENE

Database IDs

• CAS Number: 7785-26-4
• EC Number: 232-077-3
• PubChem SID: 162090943
• PubChem CID: 6654

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8016615
• LogD (pH = 7.4): 2.8016615
• Log P: 2.8016615
• Molar Refractivity: 44.7223 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156°C
• Flash Point: 32.2°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Flammable (F)
• UN Number: 2368
• Hazard Class: 3
• Packing Group: III
• Australian Hazchem: 3Y
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127

DETAILS

MP Biomedicals - 02151897

-42° (neat) Resolving agent