ethyl 3-(trimethylsilyl)(2H4)propanoate

• ChemBase ID: 137460
• Molecular Formular: C8H18O2Si
• Molecular Mass: 174.31282
• Monoisotopic Mass: 174.10760635
• SMILES: C(C(=O)OCC)C[Si](C)(C)C
• Canonical SMILES: CCOC(=O)CC[Si](C)(C)C
• InChI: InChI=1S/C8H18O2Si/c1-5-10-8(9)6-7-11(2,3)4/h5-7H2,1-4H3
• InChIKey: JCANPYOQOFSGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trimethylsilyl)(^2H₄)propanoate
• IUPAC Traditional name: ethyl 3-(trimethylsilyl)(^2H₄)propanoate
• Synonyms: Ethyl 3-(trimethylsilyl)propionate-2,2,3,3-d4; 乙基 3-(三甲基硅基)丙酸酯-2,2,3,3-d4

Database IDs

• CAS Number: 302911-89-3
• MDL Number: MFCD00239450
• PubChem SID: 24868379; 162231722
• PubChem CID: 16212916

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2618
• LogD (pH = 7.4): 2.2618
• Log P: 2.2618
• Molar Refractivity: 42.5473 cm^3
• Polarizability: 19.165934 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93 °C/40 mmHg(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.615(lit.)
• Mass Shift: M+4

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
• RID/ADR: UN 3272 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 178.30 by atom % calculation
• Linear Formula: (CH3)3SiCD2CD2CO2C2H5

DETAILS

Sigma Aldrich - 448052

Packaging
1, 5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.