(1s,5s)-bicyclo[3.3.1]nonan-9-one

• ChemBase ID: 146310
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1C[C@@H]2C(=O)[C@H](C1)CCC2
• Canonical SMILES: O=C1[C@@H]2CCC[C@H]1CCC2
• InChI: InChI=1S/C9H14O/c10-9-7-3-1-4-8(9)6-2-5-7/h7-8H,1-6H2/t7-,8+
• InChIKey: SKTMMSQPXGWCAP-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-bicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1s,5s)-bicyclo[3.3.1]nonan-9-one
• Synonyms: Bicyclo[3.3.1]nonan-9-one; 双环[3.3.1]壬基-9-酮

Database IDs

• CAS Number: 17931-55-4
• EC Number: 241-868-2
• MDL Number: MFCD00074752
• PubChem SID: 24851197; 162240508
• PubChem CID: 86638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5550096
• LogD (pH = 7.4): 2.5550096
• Log P: 2.5550096
• Molar Refractivity: 40.1952 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

• Melting Point: 155-157 °C(lit.)

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): C9H14O

DETAILS

Sigma Aldrich - 186015

Packaging
1 g in glass bottle
250 mg in glass bottle