(1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

• ChemBase ID: 90309
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: O=C1[C@H]2C[C@@H](C2(C)C)CC1
• Canonical SMILES: O=C1CC[C@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
• InChIKey: XZFDKWMYCUEKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
• IUPAC Traditional name: (1S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
• Synonyms: (1R)-(+)-Nopinone; (1R,5S)-(+)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one 98%

Database IDs

• CAS Number: 38651-65-9
• MDL Number: MFCD08447116
• PubChem SID: 162077129
• PubChem CID: 6994869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9969712
• LogD (pH = 7.4): 1.9969712
• Log P: 1.9969712
• Molar Refractivity: 39.991 cm^3
• Polarizability: 15.920088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209°C
• Flash Point: 75°C
• Density: 0.981
• Refractive Index: 1.4790

Safety Information

• Storage Warning: Irritant/Keep Cold