1-ethyl 3-trimethylsilyl propanedioate

• ChemBase ID: 147379
• Molecular Formular: C8H16O4Si
• Molecular Mass: 204.29574
• Monoisotopic Mass: 204.08178552
• SMILES: CCOC(=O)CC(=O)O[Si](C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)O[Si](C)(C)C
• InChI: InChI=1S/C8H16O4Si/c1-5-11-7(9)6-8(10)12-13(2,3)4/h5-6H2,1-4H3
• InChIKey: PVXMKQLVICGFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl 3-trimethylsilyl propanedioate
• IUPAC Traditional name: 1-ethyl 3-trimethylsilyl propanedioate
• Synonyms: Ethyl trimethylsilyl malonate; 乙基三甲基硅基丙二酸

Database IDs

• CAS Number: 18457-03-9
• EC Number: 242-340-4
• MDL Number: MFCD00042885
• Beilstein Number: 3082383
• PubChem SID: 24862008; 162241567
• PubChem CID: 87655

CALCULATED PROPERTIES

• Acid pKa: 11.514924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5551996
• LogD (pH = 7.4): 1.5551667
• Log P: 1.5552
• Molar Refractivity: 44.9182 cm^3
• Polarizability: 20.012148 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/0.5 mmHg(lit.)
• Flash Point: 122 °F; 129.2 °F; 50 °C; 54 °C
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.); n20/D 1.417

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: H3CCH2OCOCH2COOSi(CH3)3

DETAILS

Sigma Aldrich - 360902

Packaging
10 g in glass bottle

Sigma Aldrich - 63303

Other Notes
For the synthesis of β-ketoesters and 1,3-diketones1,2,3