(1s,5s)-bicyclo[3.3.1]nonane-3,7-dione

• ChemBase ID: 149887
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1[C@H]2CC(=O)C[C@@H]1CC(=O)C2
• Canonical SMILES: O=C1C[C@@H]2C[C@H](C1)CC(=O)C2
• InChI: InChI=1S/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2/t6-,7+
• InChIKey: KIKCULSOJJAIEB-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-bicyclo[3.3.1]nonane-3,7-dione
• IUPAC Traditional name: (1s,5s)-bicyclo[3.3.1]nonane-3,7-dione
• Synonyms: Bicyclo[3.3.1]nonane-3,7-dione; 二环[3.3.1]壬-3,7-二酮

Database IDs

• CAS Number: 770-15-0
• MDL Number: MFCD00074791
• PubChem SID: 24856471; 162244049
• PubChem CID: 643315

CALCULATED PROPERTIES

• Acid pKa: 19.755037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8638575
• LogD (pH = 7.4): 0.8638575
• Log P: 0.8638575
• Molar Refractivity: 40.7848 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12O2

DETAILS

Sigma Aldrich - 272434

Packaging
100, 500 mg in glass bottle