2,2,2-trichloroethyl butanoate

• ChemBase ID: 134457
• Molecular Formular: C6H9Cl3O2
• Molecular Mass: 219.49346
• Monoisotopic Mass: 217.96681257
• SMILES: CCCC(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: CCCC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C6H9Cl3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3
• InChIKey: WRMIVVLGWCQXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl butanoate
• IUPAC Traditional name: 2,2,2-trichloroethyl butanoate
• Synonyms: 2,2,2-Trichloroethyl butyrate; 2,2,2-三氯丁酸乙酯

Database IDs

• CAS Number: 57392-44-6
• MDL Number: MFCD00142743
• Beilstein Number: 1769497
• PubChem SID: 162228733; 24851609
• PubChem CID: 527153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.642809
• LogD (pH = 7.4): 2.642809
• Log P: 2.642809
• Molar Refractivity: 46.5952 cm^3
• Polarizability: 18.311144 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 203 °F; 95 °C
• Density: 1.281 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.456

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥98.0% (GC)
• Linear Formula: CH3CH2CH2COOCH2CCl3

DETAILS

Sigma Aldrich - 19375

Other Notes
Butyryl donor used in anhydrous, enzyme-catalyzed acylations, e.g. regioselective with poly-ols1,2; and enantioselective with alcohols3,4
Packaging
5 mL in glass bottle