(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 125723
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1=C([C@@H]2C[C@H](C1)C2(C)C)C
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C2(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/t8-,9-/m0/s1
• InChIKey: GRWFGVWFFZKLTI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: α-pinene
• Synonyms: Alpha-Pinene

Database IDs

• CAS Number: 80-56-8
• PubChem SID: 162220073
• PubChem CID: 440968
• CHEBI ID: 28660
• Chemspider ID: 389795
• KEGG ID: C06308
• Unique Ingredient Identifier: JPF3YI7O34
• Wikipedia Title: Alpha-Pinene

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

• Solubility: acetic acid; Very low in water
• Apperance: Clear colorless liquid
• Melting Point: -64°C
• Boiling Point: 155°C
• Flash Point: 33°C (91.4°F)
• Density: 0.858 g/mL (liquid at 20 °C)
• Optical Rotation: −50.7° (1S,5S-Pinene)

Safety Information

• RTECS: DT7000000 (unspec. isomer)
• Risk Statements: R10 R20/21/22 R36/37/38 R43 R51
• Safety Statements: S16 S26 S36 S37 S60 S61
• Main Hazard: flammable
• NFPA704:
  

  2

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Product Information

• Classification: Genuine Natural Compounds