6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

• ChemBase ID: 107005
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1(C)C2CCC(=C)C1C2
• Canonical SMILES: C=C1CCC2CC1C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
• InChIKey: WTARULDDTDQWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
• IUPAC Traditional name: β-pinene
• Synonyms: (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1] heptane; (1S,5S)-2-(10)-Pinene; (-)-b-Pinene; (1S)-(-)-b-Pinene; β-PINENE; 2(10)-pinene; nopinene; pseudopinene; Beta-Pinene

Database IDs

• CAS Number: 18172-67-3; 127-91-3
• EC Number: 242-060-2
• PubChem SID: 162094256
• PubChem CID: 14896
• CHEBI ID: 50025
• CHEMBL: 501351
• Chemspider ID: 14198
• KEGG ID: C09882
• Unique Ingredient Identifier: 4MS8VHZ1HJ
• Wikipedia Title: Beta-Pinene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.859595
• LogD (pH = 7.4): 2.859595
• Log P: 2.859595
• Molar Refractivity: 43.6498 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

• Apperance: Colourless liquid
• Flash Point: 36°C (96.8°F)
• Density: 0.872 g/mL

Safety Information

• Risk Statements: R10 R36 R37 R38
• Safety Statements: S26 S36
• NFPA704:
  

  3

  1

  0

Product Information

• Purity: 76%