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

• ChemBase ID: 142286
• Molecular Formular: C12H24O2Si
• Molecular Mass: 228.40326
• Monoisotopic Mass: 228.15455654
• SMILES: CC(C)(C)[Si](C)(C)OC1CCC(=O)CC1
• Canonical SMILES: CC([Si](OC1CCC(=O)CC1)(C)C)(C)C
• InChI: InChI=1S/C12H24O2Si/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11/h11H,6-9H2,1-5H3
• InChIKey: HXKBGMNGSYGPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
• IUPAC Traditional name: 4-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
• Synonyms: 4-((tert-ButyldiMethylsilyl)oxy)cyclohexanone; 4-(tert-Butyldimethylsilyloxy)cyclohexanone; 4-(叔丁基二甲基硅杂氧基)环己酮

Database IDs

• CAS Number: 55145-45-4
• MDL Number: MFCD06411307
• PubChem SID: 162236516; 24882914
• PubChem CID: 10609430

CALCULATED PROPERTIES

• Acid pKa: 18.897532
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0335
• LogD (pH = 7.4): 3.0335
• Log P: 3.0335
• Molar Refractivity: 59.765 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: 85 °C/1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.909 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4530(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H24O2Si

DETAILS

Sigma Aldrich - 638153

Packaging
1, 5 g in glass bottle