3,7,7-trimethylbicyclo[4.1.0]hept-1-ene

• ChemBase ID: 126428
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1(C)C2CCC(C)C=C12
• Canonical SMILES: CC1CCC2C(=C1)C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6-8H,4-5H2,1-3H3
• InChIKey: KALFVDDBBPRATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,7-trimethylbicyclo[4.1.0]hept-1-ene
• IUPAC Traditional name: carene
• Synonyms: Carene

Database IDs

• CAS Number: 13466-78-9
• PubChem SID: 162220762
• PubChem CID: 14568304; 26049
• CHEMBL: 506854
• Chemspider ID: 10660720
• Wikipedia Title: Carene

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: 168-169 °C at 705 mmHg
• Density: 0.867 g/cm^3