2-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one

• ChemBase ID: 142284
• Molecular Formular: C12H24O2Si
• Molecular Mass: 228.40326
• Monoisotopic Mass: 228.15455654
• SMILES: CC(C)(C)[Si](C)(C)OC1CCCCC1=O
• Canonical SMILES: O=C1CCCCC1O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C12H24O2Si/c1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13/h11H,6-9H2,1-5H3
• InChIKey: HOZXDUOXGSOLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
• IUPAC Traditional name: 2-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
• Synonyms: 2-(tert-Butyldimethylsilyloxy)cyclohexanone; 2-(叔丁基二甲基硅杂氧基)环己酮

Database IDs

• CAS Number: 74173-08-3
• MDL Number: MFCD06798094
• PubChem SID: 162236514; 24883303
• PubChem CID: 11195546

CALCULATED PROPERTIES

• Acid pKa: 19.302694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5175
• LogD (pH = 7.4): 3.5175
• Log P: 3.5175
• Molar Refractivity: 59.5877 cm^3
• Polarizability: 25.798744 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-59 °C/0.05 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.969 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H24O2Si

DETAILS

Sigma Aldrich - 643939

Packaging
1, 10 g in glass bottle