(1R,5R)-bicyclo[3.3.1]nonane-2,6-dione

• ChemBase ID: 140348
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1CC(=O)[C@@H]2CCC(=O)[C@H]1C2
• Canonical SMILES: O=C1CC[C@@H]2C[C@H]1CCC2=O
• InChI: InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2/t6-,7-/m1/s1
• InChIKey: QWNPVTXLBMSEPN-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-bicyclo[3.3.1]nonane-2,6-dione
• IUPAC Traditional name: (1R,5R)-bicyclo[3.3.1]nonane-2,6-dione
• Synonyms: Bicyclo[3.3.1]nonane-2,6-dione; 双环[3.3.1]壬-2,6-二酮

Database IDs

• CAS Number: 16473-11-3
• MDL Number: MFCD00153926
• PubChem SID: 162234592; 24885521
• PubChem CID: 643319

CALCULATED PROPERTIES

• Acid pKa: 19.218576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3757919
• LogD (pH = 7.4): 1.3757919
• Log P: 1.3757919
• Molar Refractivity: 40.8366 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-146 °C; 180 °C/20 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12O2

DETAILS

Sigma Aldrich - 679933

Packaging
100, 500 mg in glass bottle