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| CAS No.: | 540-88-5 |
|---|---|
| Name: | tert-Butyl acetate |
| Article Data: | 217 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H12O2 |
| Molecular Weight: | 116.16 |
| Synonyms: | Aceticacid, tert-butyl ester (8CI);tert-Butyl alcohol, acetate (6CI);1,1-Dimethylethyl acetate;2-Acetoxy-2-methylpropane;Acetic acid tert-butylester;NSC 59719;Texaco lead appreciator;tert-Butylethanoate;tert-Butyl acetate; |
| EINECS: | 208-760-7 |
| Density: | 0.885 g/cm3 |
| Melting Point: | -62 °C |
| Boiling Point: | 98 °C at 760 mmHg |
| Flash Point: | 11 °C |
| Solubility: | insoluble in water |
| Appearance: | Clear, colorless liquid |
| Hazard Symbols: |
 F
|
| Risk Codes: | 11-66 |
| Safety: | 16-23-25-29-33 |
| Transport Information: | UN 1123 3/PG 2 |
| PSA: | 26.30000 |
| LogP: | 1.34800 |
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| Conditions | Yield |
|---|---|
| at 200℃; under 22502.3 Torr; for 0.166667h; Product distribution / selectivity; | 100% |
| With Cp2Ti(OSO2C8F17)2 at 100℃; for 0.0833333h; Neat (no solvent); | 99% |
| With bismuth(lll) trifluoromethanesulfonate In acetonitrile at 20℃; for 0.166667h; | 98% |
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; oxygen; benzaldehyde In 1,2-dichloro-ethane at 40℃; for 18h; Baeyer-Villiger Ketone Oxidation; | 99.3% |
| With Oxone at 40℃; for 8h; Baeyer-Villiger oxidation; Ionic liquid; | 88% |
| With oxygen; benzaldehyde; nickel(II) iodide; Dowex 50W; iron(II) In 1,2-dichloro-ethane at 20℃; for 15h; Baeyer-Villiger oxidation; | 52% |
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 24h; | 98% |
| zirconium(IV) oxychloride at 20℃; for 0.0666667h; | 96% |
| bismuth(III) oxychloride at 20℃; for 0.0666667h; | 96% |
| Conditions | Yield |
|---|---|
| With calcined zinc oxide; acetic anhydride at 15℃; for 0.5h; | 96% |
| Conditions | Yield |
|---|---|
| With water; acetic anhydride In tetrahydrofuran; toluene byproducts: tert-butanol, phenol; toluene soln. of peracetate, acetic anhydride, and Sb-compd. heating in evacuated tube (70°C, 35 h), liquid fraction condensing in cold trap, THF+H2O addn., liquid fraction condensing; solid residue extracting by hexane (removing SbPh3) and CHCl3 (product);elem. anal.; | A n/a B 94% |
| Conditions | Yield |
|---|---|
| at 20℃; for 0.666667h; | 93% |
| Conditions | Yield |
|---|---|
| With manganese (VII)-oxide In tetrachloromethane; acetone at -45℃; | 92% |
| With sodium hypochlorite; cis-{RuCl2(Me2SO)4} In dichloromethane at 20℃; for 5h; pH=9.5; | |
| With sodium hypochlorite; cis-Ru(dmso)2Cl2 In dichloromethane at 20℃; for 5h; pH=9.5; Product distribution; Further Variations:; Catalysts; Solvents; | 73 % Chromat. |
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate for 1.41667h; Heating; | 84% |
| With sulfuric acid; silica gel In hexane for 0.833333h; Heating; | 82% |
| With silica gel In dichloromethane for 4h; Ambient temperature; | 80% |
- 75-36-5
acetyl chloride
- 75-65-0
tert-butyl alcohol
A
- 540-88-5
acetic acid tert-butyl ester
B
- 507-20-0
tertiary butyl chloride
| Conditions | Yield |
|---|---|
| In dichloromethane 1.) 0 deg C, 2.) room temperature, 1 h; Yield given; | A n/a B 81% |
| In dichloromethane for 1h; Rate constant; Mechanism; Ambient temperature; further solvents and times; further alcohols; |
| Conditions | Yield |
|---|---|
| With acetyl chloride In dichloromethane for 1h; 0 deg C -> room temperature; Yields of byproduct given; | A n/a B 81% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
OSHA PEL: TWA 200 ppm
ACGIH TLV: TWA 200 ppm
DFG MAK: 100 ppm (480 mg/m3)
DOT Classification: 3; Label: Flammable Liquid
Analytical Methods
For occupational chemical analysis use NIOSH: Esters I, 1450.
Specification
1.Introduction of tert-Butyl acetate
The tert-Butyl acetate , with its cas register number is 540-88-5, is a kind of colorless liquid. It also can be called Acetic acid, 1,1-dimethylethyl ester ; and Acetic acid, tert-butyl ester . It should be kept in a container in a cool, well-ventilated area and mainly used as gasoline shake proof additive, and is also used as a solvent in the production of lacquers, inks, adhesives, enamels, thinners and industrial cleaners.
2.Properties of tert-Butyl acetate
(1) Molecular Formula: C6H12O2 (2) Formula Weight: 116.16 g/mol (3) EINECS: 208-760-7
(4) Flashing point: 60 °F (5) Index of Refraction: n20/D 1.386 (6) Density: 0.866 g/mL at 20 °C(lit.)
(7) Boiling Point: 98 °C (8) Melting point: -62 °C (9) Storage tempreture: Flammables area
3.Structure descriptors of tert-Butyl acetate
IUPAC Name: tert-butyl acetate
InChI: InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey: WMOVHXAZOJBABW-UHFFFAOYSA-N
Canonical SMILES : CC(=O)OC(C)(C)C
4. Safety information of tert-Butyl acetate
Hazard Codes:
Risk Statements: 11-66
R11:Highly flammable.
R66:Repeated exposure may cause skin dryness or cracking.
Safety Statements: 16-23-25-29-33
S16:Keep away from sources of ignition.
S23:Do not breathe vapour.
S25:Avoid contact with eyes.
S29:Do not empty into drains.
S33:Take precautionary measures against static discharges.
Poison by inhalation and ingestion. Flammable. To fight fire, use alcohol foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.
5. Toxicity data of tert-Butyl acetate
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source rabbit LD50 skin > 2gm/kg (2000mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
KIDNEY, URETER, AND BLADDER: OTHER CHANGESNational Technical Information Service. Vol. OTS0573684-1, rat LC50 inhalation > 2230mg/m3/4H (2230mg/m3) National Technical Information Service. Vol. OTS0573684-1, rat LD50 oral 4100mg/kg (4100mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
BEHAVIORAL: ATAXIA
LUNGS, THORAX, OR RESPIRATION: DYSPNEANational Technical Information Service. Vol. OTS0573684-1,