tert-butyl 2-(trimethylsilyl)acetate

• ChemBase ID: 138727
• Molecular Formular: C9H20O2Si
• Molecular Mass: 188.3394
• Monoisotopic Mass: 188.12325641
• SMILES: CC(C)(C)OC(=O)C[Si](C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C[Si](C)(C)C
• InChI: InChI=1S/C9H20O2Si/c1-9(2,3)11-8(10)7-12(4,5)6/h7H2,1-6H3
• InChIKey: HOHBQWITMXOSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(trimethylsilyl)acetate
• IUPAC Traditional name: tert-butyl 2-(trimethylsilyl)acetate
• Synonyms: tert-Butyl trimethylsilylacetate; 三甲基硅基乙酸叔丁酯

Database IDs

• CAS Number: 41108-81-0
• EC Number: 255-222-2
• MDL Number: MFCD00042855
• Beilstein Number: 1930256
• PubChem SID: 162232978; 24889717
• PubChem CID: 99527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3568
• LogD (pH = 7.4): 2.3568
• Log P: 2.3568
• Molar Refractivity: 47.0033 cm^3
• Polarizability: 21.004597 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C/13 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417; n20/D 1.418(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Empirical Formula (Hill Notation): C9H20O2Si

DETAILS

Sigma Aldrich - 92759

Other Notes
Reagent for the synthesis of α,β-unsaturated esters1; Formation of β-keto esters2,3
Packaging
5 mL in glass bottle