ethyl 3-(trimethylsilyl)prop-2-ynoate

• ChemBase ID: 148517
• Molecular Formular: C8H14O2Si
• Molecular Mass: 170.28106
• Monoisotopic Mass: 170.07630622
• SMILES: CCOC(=O)C#C[Si](C)(C)C
• Canonical SMILES: CCOC(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C8H14O2Si/c1-5-10-8(9)6-7-11(2,3)4/h5H2,1-4H3
• InChIKey: QRBKPHYAIRLCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trimethylsilyl)prop-2-ynoate
• IUPAC Traditional name: ethyl 3-(trimethylsilyl)prop-2-ynoate
• Synonyms: Ethyl 3-(trimethylsilyl)propiolate; Ethyl 3-(trimethylsilyl)propynoate; 三甲基硅烷丙炔乙酯; 3-(三甲基硅基)丙炔酸乙酯

Database IDs

• CAS Number: 16205-84-8
• MDL Number: MFCD00074886
• Beilstein Number: 1767850
• PubChem SID: 162242692; 24859791
• PubChem CID: 568601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.134
• LogD (pH = 7.4): 3.134
• Log P: 3.134
• Molar Refractivity: 40.366 cm^3
• Polarizability: 18.07476 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-96 °C/28 mmHg(lit.)
• Flash Point: 127 °F; 159.8 °F; 53 °C; 71 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422; n20/D 1.441(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3SiC≡CCO2C2H5

DETAILS

Sigma Aldrich - 329452

Packaging
5, 25 g in glass bottle