2-[(trimethylsilyl)methyl]prop-2-en-1-yl acetate

• ChemBase ID: 150625
• Molecular Formular: C9H18O2Si
• Molecular Mass: 186.32352
• Monoisotopic Mass: 186.10760635
• SMILES: CC(=O)OCC(=C)C[Si](C)(C)C
• Canonical SMILES: C=C(C[Si](C)(C)C)COC(=O)C
• InChI: InChI=1S/C9H18O2Si/c1-8(6-11-9(2)10)7-12(3,4)5/h1,6-7H2,2-5H3
• InChIKey: IKQWABMHZKGCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trimethylsilyl)methyl]prop-2-en-1-yl acetate
• IUPAC Traditional name: 2-[(trimethylsilyl)methyl]prop-2-en-1-yl acetate
• Synonyms: 2-(Trimethylsilylmethyl)-2-propen-1-yl acetate; 2-(Trimethylsilylmethyl)allyl acetate; 2-Acetoxymethyl-3-(trimethylsilyl)propene; 2-[(Acetoxymethyl)allyl]trimethylsilane; 2-(三甲基硅甲基)烯丙基乙酸酯; 2-三甲基硅甲基丙烯酸乙酯; 三甲基2-(乙酰氧基甲基)烯丙基硅烷; 2-[(乙酰氧基甲基)烯丙基]三甲基硅烷

Database IDs

• CAS Number: 72047-94-0
• MDL Number: MFCD00075170
• Beilstein Number: 1933657
• PubChem SID: 24860688; 162244786
• PubChem CID: 4428347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1851
• LogD (pH = 7.4): 2.1851
• Log P: 2.1851
• Molar Refractivity: 46.6165 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: 95 °C/7 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.877 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.440(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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

Product Information

• Purity: 99%
• Linear Formula: CH3CO2CH2C(=CH2)CH2Si(CH3)3

DETAILS

Sigma Aldrich - 339830

Packaging
1, 5 g in glass bottle