1-[(1R,3r,5S,7s)-tricyclo[3.3.1.03,7]nonan-3-yl]ethan-1-one

• ChemBase ID: 151413
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@H]2C3
• Canonical SMILES: CC(=O)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3
• InChI: InChI=1S/C11H16O/c1-7(12)11-5-8-2-9(6-11)4-10(11)3-8/h8-10H,2-6H2,1H3/t8-,9+,10-,11+
• InChIKey: VMCFOTARMDNPPQ-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3r,5S,7s)-tricyclo[3.3.1.0^3,^7]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,3r,5S,7s)-tricyclo[3.3.1.0^3,^7]nonan-3-yl]ethanone
• Synonyms: 3-Acetylnoradamantane

Database IDs

• CAS Number: 29844-80-2
• MDL Number: MFCD00213402
• PubChem SID: 24870518; 162245567
• PubChem CID: 1268100

CALCULATED PROPERTIES

• Acid pKa: 19.266264
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2648332
• LogD (pH = 7.4): 2.2648332
• Log P: 2.2648332
• Molar Refractivity: 47.3384 cm^3
• Polarizability: 18.875095 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - 468487

Packaging
500 mg in glass bottle