ethyl 2-[(trimethylsilyl)methyl]prop-2-enoate

• ChemBase ID: 145930
• Molecular Formular: C9H18O2Si
• Molecular Mass: 186.32352
• Monoisotopic Mass: 186.10760635
• SMILES: CCOC(=O)C(=C)C[Si](C)(C)C
• Canonical SMILES: CCOC(=O)C(=C)C[Si](C)(C)C
• InChI: InChI=1S/C9H18O2Si/c1-6-11-9(10)8(2)7-12(3,4)5/h2,6-7H2,1,3-5H3
• InChIKey: HSEYTIDQGJXPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(trimethylsilyl)methyl]prop-2-enoate
• IUPAC Traditional name: ethyl 2-[(trimethylsilyl)methyl]prop-2-enoate
• Synonyms: 2-(Trimethylsilylmethyl)acrylic acid ethyl ester; Ethyl 2-(trimethylsilylmethyl)propenoate; Ethyl 2-(trimethylsilylmethyl)acrylate; 2-(三甲硅烷基甲基)丙烯酸乙基酯; 乙基2-(三甲硅烷基甲基)丙烯酸酯; 2-(三甲硅烷基甲基)丙烯酸乙酯

Database IDs

• CAS Number: 74976-84-4
• MDL Number: MFCD00075508
• Beilstein Number: 4658894
• PubChem SID: 24889724; 162240130; 24862901
• PubChem CID: 4111363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3639
• LogD (pH = 7.4): 3.3639
• Log P: 3.3639
• Molar Refractivity: 46.9252 cm^3
• Polarizability: 20.761698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72 °C/10 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: H2C=C[CH2Si(CH3)3]CO2C2H5

DETAILS

Sigma Aldrich - 368210

Packaging
1 g in glass bottle

Sigma Aldrich - 92782

Other Notes
Reagent used for 2-(ethoxycarbonyl)allylation1; Synthesis of 2-(TMS-methyl)allylic alcohols2,3