4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

• ChemBase ID: 129353
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C=C1C2CC2(C(C)C)CC1
• Canonical SMILES: C=C1CCC2(C1C2)C(C)C
• InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
• InChIKey: NDVASEGYNIMXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
• IUPAC Traditional name: sabinene
• Synonyms: Sabinene

Database IDs

• CAS Number: 3387-41-5
• PubChem SID: 162223647
• PubChem CID: 18818
• CHEBI ID: 50027
• CHEMBL: 452687
• Chemspider ID: 17769
• KEGG ID: C16777
• Wikipedia Title: Sabinene

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-164 °C
• Density: 0.844 g/mL at 20 °C g/cm^3