4-[(trimethylsilyl)oxy]pent-3-en-2-one

• ChemBase ID: 147043
• Molecular Formular: C8H16O2Si
• Molecular Mass: 172.29694
• Monoisotopic Mass: 172.09195628
• SMILES: C/C(=C\C(=O)C)/O[Si](C)(C)C
• Canonical SMILES: CC(=O)/C=C(/O[Si](C)(C)C)\C
• InChI: InChI=1S/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3
• InChIKey: FBADCSUQBLLAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trimethylsilyl)oxy]pent-3-en-2-one
• IUPAC Traditional name: 4-[(trimethylsilyl)oxy]pent-3-en-2-one
• Synonyms: TMS acac; Acetylacetone enol trimethylsilyl ether; 4-(Trimethylsiloxy)-3-penten-2-one; 乙酰丙酮烯醇三甲基硅烷酯; 4-(三甲基硅氧基)-3-戊烯-2-酮

Database IDs

• CAS Number: 13257-81-3
• EC Number: 236-252-5
• MDL Number: MFCD00009853
• Beilstein Number: 1759078
• PubChem SID: 162241235; 24855381
• PubChem CID: 6059369

CALCULATED PROPERTIES

• Acid pKa: 19.371061
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7306
• LogD (pH = 7.4): 1.7306
• Log P: 1.7306
• Molar Refractivity: 44.7652 cm^3
• Polarizability: 18.922129 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68 °C/4 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.912 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

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: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: for GC derivatization
• Linear Formula: (CH3)3SiOC(CH3)=CHCOCH3

DETAILS

Sigma Aldrich - 254398

Application
Silylation reagent
Packaging
25 g in glass bottle