2-(trimethylsilyl)ethen-1-one

• ChemBase ID: 138927
• Molecular Formular: C5H10OSi
• Molecular Mass: 114.2178
• Monoisotopic Mass: 114.05009147
• SMILES: C[Si](C)(C)C=C=O
• Canonical SMILES: O=C=C[Si](C)(C)C
• InChI: InChI=1S/C5H10OSi/c1-7(2,3)5-4-6/h5H,1-3H3
• InChIKey: GYUIBRZEAWWIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylsilyl)ethen-1-one
• IUPAC Traditional name: 2-(trimethylsilyl)ethenone
• Synonyms: (Trimethylsilyl)ketene; 三甲基硅烷基乙烯酮

Database IDs

• CAS Number: 4071-85-6
• MDL Number: MFCD00054882
• PubChem SID: 162233178
• PubChem CID: 77686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6454
• LogD (pH = 7.4): 1.6454
• Log P: 1.6454
• Molar Refractivity: 25.2846 cm^3
• Polarizability: 12.397457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C(lit.)
• Flash Point: -16 °C; 3.2 °F
• Density: 0.813 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7/9-16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Contains: copper as stabilizer
• Shelf Life: 1-2 mo. (in freezer)
• Linear Formula: (CH3)3SiCH=C=O