4-(trimethylsilyl)but-3-yn-2-one

• ChemBase ID: 144957
• Molecular Formular: C7H12OSi
• Molecular Mass: 140.25508
• Monoisotopic Mass: 140.06574154
• SMILES: CC(=O)C#C[Si](C)(C)C
• Canonical SMILES: CC(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C7H12OSi/c1-7(8)5-6-9(2,3)4/h1-4H3
• InChIKey: NQEZDDPEJMKMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trimethylsilyl)but-3-yn-2-one
• IUPAC Traditional name: 4-(trimethylsilyl)but-3-yn-2-one
• Synonyms: 4-(Trimethylsilyl)-3-butyn-2-one; 4-(TriMethylsilyl)-3-butyn-2-one; 4-(trimethylsilyl)but-3-yn-2-one; 4-(三甲基硅基)-3-丁炔-2-酮

Database IDs

• CAS Number: 5930-98-3
• MDL Number: MFCD00190212
• PubChem SID: 24866234; 162239169
• PubChem CID: 2734664

CALCULATED PROPERTIES

• Acid pKa: 19.615074
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.607
• LogD (pH = 7.4): 2.607
• Log P: 2.607
• Molar Refractivity: 34.3994 cm^3
• Polarizability: 15.529274 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 0.854 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)
• Hydrophobicity(logP): 0.454

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)3SiC≡CCOCH3

DETAILS

Sigma Aldrich - 418676

Packaging
5 g in glass bottle