Product Name

  • Name

    tert-Butyl acetate

  • EINECS 208-760-7
  • CAS No. 540-88-5
  • Article Data217
  • CAS DataBase
  • Density 0.885 g/cm3
  • Solubility insoluble in water
  • Melting Point -62 °C
  • Formula C6H12O2
  • Boiling Point 98 °C at 760 mmHg
  • Molecular Weight 116.16
  • Flash Point 11 °C
  • Transport Information UN 1123 3/PG 2
  • Appearance Clear, colorless liquid
  • Safety 16-23-25-29-33
  • Risk Codes 11-66
  • Molecular Structure Molecular Structure of 540-88-5 (tert-Butyl acetate)
  • Hazard Symbols FlammableF
  • 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;
  • PSA 26.30000
  • LogP 1.34800

Synthetic route

acetic anhydride
108-24-7

acetic anhydride

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
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%
3,3-dimethyl-butan-2-one
75-97-8

3,3-dimethyl-butan-2-one

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
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%
acetyl chloride
75-36-5

acetyl chloride

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
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%
tertiary butyl chloride
507-20-0

tertiary butyl chloride

acetic acid
64-19-7

acetic acid

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With calcined zinc oxide; acetic anhydride at 15℃; for 0.5h;96%
tert-butyl peroxyacetate
107-71-1

tert-butyl peroxyacetate

triphenylantimony
603-36-1

triphenylantimony

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

triphenylantimony diacetate

triphenylantimony diacetate

Conditions
ConditionsYield
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%
...Expand
tert-butoxytrimethylsilane
13058-24-7

tert-butoxytrimethylsilane

acetic anhydride
108-24-7

acetic anhydride

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
at 20℃; for 0.666667h;93%
Ethyl tert-butyl ether
637-92-3

Ethyl tert-butyl ether

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
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.
acetic acid
64-19-7

acetic acid

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
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%
acetyl chloride
75-36-5

acetyl chloride

tert-butyl alcohol
75-65-0

tert-butyl alcohol

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

tertiary butyl chloride
507-20-0

tertiary butyl chloride

Conditions
ConditionsYield
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;
...Expand
tert-butyl alcohol
75-65-0

tert-butyl alcohol

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

tertiary butyl chloride
507-20-0

tertiary butyl chloride

Conditions
ConditionsYield
With acetyl chloride In dichloromethane for 1h; 0 deg C -> room temperature; Yields of byproduct given;A n/a
B 81%
Acetic acid 3-tert-butylperoxy-2,3-dimethyl-4-oxo-3,4-dihydro-naphthalen-1-yl ester
96503-20-7

Acetic acid 3-tert-butylperoxy-2,3-dimethyl-4-oxo-3,4-dihydro-naphthalen-1-yl ester

A

1a,7a-dimethylnaphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
53948-58-6

1a,7a-dimethylnaphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione

B

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
zinc trifluoromethanesulfonate In chloroform for 48h; Ambient temperature;A 80%
B 46%
Isopropenyl acetate
108-22-5

Isopropenyl acetate

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With iodine at 85 - 90℃; for 0.0833333h;75%
meta-fluoroaniline
372-19-0

meta-fluoroaniline

bromoacetic acid tert-butyl ester
5292-43-3

bromoacetic acid tert-butyl ester

7-fluoro-4-[2-[4-(thieno[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]quinolin-2(1H)-one
189003-71-2

7-fluoro-4-[2-[4-(thieno[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]quinolin-2(1H)-one

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With tetrabutylammomium bromide In tetrahydrofuran; dichloromethane75%
...Expand
acetic acid 1-(2,5-dichloro-phenyl)-2,2-bis-methylsulfanyl-vinyl ester
243990-72-9

acetic acid 1-(2,5-dichloro-phenyl)-2,2-bis-methylsulfanyl-vinyl ester

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
Stage #1: tert-butyl alcohol With n-butyllithium In tetrahydrofuran; hexane at 20℃; for 0.25h; Metallation;
Stage #2: acetic acid 1-(2,5-dichloro-phenyl)-2,2-bis-methylsulfanyl-vinyl ester In tetrahydrofuran; hexane for 1h; Acetylation; Heating;		74%
tert-butyl peroxyacetate
107-71-1

tert-butyl peroxyacetate

triphenylbismuthane
603-33-8

triphenylbismuthane

A

triphenylbismuthine diacetate

triphenylbismuthine diacetate

B

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With water; acetic anhydride In tetrahydrofuran; toluene byproducts: tert-butanol, phenol, phenylacetate; toluene soln. of peracetate, acetic anhydride, and Bi-compd. heating (evacuated tube, 70°C, 35 h), liquid fraction condensing in cold trap (liquid N2), THF+H2O addn., liquid fraction condensing; solid residue extracting by hexane (removing BiPh3) and CHCl3 (product);elem. anal.;A 59%
B 72%
With water In tetrahydrofuran; toluene byproducts: tert-butanol, tert-butoxyphenol, phenol; toluene soln. of peracetate and Bi-compd. (evacuated tube), liquid fraction condensing in cold trap, THF+H2O addn., liquid fraction condensing; solid residue extracting by hexane (removing BiPh3) and CHCl3 (product);A 32%
B 24%
...Expand
acetic acid methyl ester
79-20-9

acetic acid methyl ester

potassium tert-butylate
865-47-4

potassium tert-butylate

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
In diethyl ether at 20℃;69%
ethyl acetate
141-78-6

ethyl acetate

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
phosphotungstic acid at 65 - 70℃; for 1h;62%
K2CO3 + 5percent Carbowax 6000 at 170℃; Product distribution;
tertiary butyl chloride
507-20-0

tertiary butyl chloride

zinc diacetate
557-34-6

zinc diacetate

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With potassium carbonate; tetraoctyl ammonium bromide In chloroform for 0.25h; sonicated;60%
With pyridine In benzene at 80℃; for 18h;33%
t-butyl bromide
507-19-7

t-butyl bromide

zinc diacetate
557-34-6

zinc diacetate

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With pyridine In benzene at 80℃; for 2h;50%
t-butyl bromide
507-19-7

t-butyl bromide

sodium acetate
127-09-3

sodium acetate

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With polyethylene glycol 400 at 65 - 70℃; for 7h;41%
tert-Butyl 2,4-dinitro-3-(n-propylamino)-6-(trifluoromethyl)phenyl trithiocarbonate
74512-00-8

tert-Butyl 2,4-dinitro-3-(n-propylamino)-6-(trifluoromethyl)phenyl trithiocarbonate

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

4-(n-propylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiole-2-thione
74512-01-9

4-(n-propylamino)-5-nitro-7-(trifluoromethyl)-1,3-benzodithiole-2-thione

Conditions
ConditionsYield
With acetic acid at 110 - 115℃; for 1.33333h;A 40%
B 38%
carbon disulfide
75-15-0

carbon disulfide

vinyl acetate
108-05-4

vinyl acetate

potassium tert-butylate
865-47-4

potassium tert-butylate

methyl iodide
74-88-4

methyl iodide

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

3,3-bis(methylthio)acrylaldehyde
78263-38-4

3,3-bis(methylthio)acrylaldehyde

Conditions
ConditionsYield
Stage #1: vinyl acetate; potassium tert-butylate In tetrahydrofuran at -78℃; Metallation; Substitution;
Stage #2: carbon disulfide In tetrahydrofuran at 0℃; for 0.75h; Addition;
Stage #3: methyl iodide In tetrahydrofuran at 0℃; for 12h; Methylation;		A n/a
B 40%
...Expand
Isobutane
75-28-5

Isobutane

acetic acid
64-19-7

acetic acid

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With cobalt acetate; iodine; oxygen; N–hydroxysaccharin; sodium nitrite at 60℃; under 8250.83 Torr; for 6h; Temperature; Pressure; Reagent/catalyst; Concentration;35.9%
ortho-methylphenyl iodide
615-37-2

ortho-methylphenyl iodide

tert-Butyl acrylate
1663-39-4

tert-Butyl acrylate

N-(2-bromophenyl)-2,2,2-trifluoroacetamide
2727-71-1

N-(2-bromophenyl)-2,2,2-trifluoroacetamide

A

7-methylphenanthridine
34635-71-7

7-methylphenanthridine

B

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

C

5,6-dihydro-6-t-butoxycarbonylmethyl-7-methylphenanthridine
1238735-10-8

5,6-dihydro-6-t-butoxycarbonylmethyl-7-methylphenanthridine

Conditions
ConditionsYield
With norborn-2-ene; palladium diacetate; potassium carbonate; triphenylphosphine In N,N-dimethyl-formamide at 105℃; for 24h; Inert atmosphere; chemoselective reaction;A 35%
B 32 %Chromat.
C 10%
...Expand
methyl (E)-4-bromo-2-pentenoate
27830-44-0

methyl (E)-4-bromo-2-pentenoate

(2-tert-butoxy-2-oxoethyl)zinc(II) bromide
51656-70-3

(2-tert-butoxy-2-oxoethyl)zinc(II) bromide

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

di-tert-Butyl succinate
926-26-1

di-tert-Butyl succinate

C

(E)-4-Methyl-hex-2-enedioic acid 6-tert-butyl ester 1-methyl ester
92975-35-4

(E)-4-Methyl-hex-2-enedioic acid 6-tert-butyl ester 1-methyl ester

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 25℃;A n/a
B n/a
C 20%
...Expand
tert-butyl tetrahydropyranyl ether
1927-69-1

tert-butyl tetrahydropyranyl ether

acetyl chloride
75-36-5

acetyl chloride

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With montmorillonite K-10 In chloroform at 20℃; for 0.3h;10%
(4RS,5SR)-2,4-dimethyl-5-trimethylstannyl-2-hexanol
108964-71-2

(4RS,5SR)-2,4-dimethyl-5-trimethylstannyl-2-hexanol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
With borontrifluoride acetic acid In chloroform-d1 at -23℃; for 0.75h;9%
pyridine
110-86-1

pyridine

tetrachloromethane
56-23-5

tetrachloromethane

acetyl chloride
75-36-5

acetyl chloride

tert-butyl alcohol
75-65-0

tert-butyl alcohol

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

Conditions
ConditionsYield
at 65℃;
...Expand
tetrachloromethane
56-23-5

tetrachloromethane

N-isobutyl-N-nitroso-acetamide
15289-94-8

N-isobutyl-N-nitroso-acetamide

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

sec-Butyl acetate
105-46-4

sec-Butyl acetate

C

2-methylpropyl acetate
110-19-0

2-methylpropyl acetate

Conditions
ConditionsYield
at 77℃;
...Expand
Isobutyl iodide
513-38-2

Isobutyl iodide

A

acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

B

tert-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
With acetic acid; silver(l) oxide
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

1,2-bis(4-methoxyphenyl)butanone
4390-94-7

1,2-bis(4-methoxyphenyl)butanone

t-butyl 3-hydroxy-3,4-bis-(p-methoxyphenyl)-hexanoate
78765-20-5

t-butyl 3-hydroxy-3,4-bis-(p-methoxyphenyl)-hexanoate

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 2h;100%
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

(S)-methyl 4-(tert-butyldiphenylsilyloxy)-3-hydroxybutanoate
124655-05-6

(S)-methyl 4-(tert-butyldiphenylsilyloxy)-3-hydroxybutanoate

(5S)-6-(tert-butyl-diphenylsilanyloxy)-5-hydroxy-3-oxohexanoic acid tert-butyl ester
124655-06-7

(5S)-6-(tert-butyl-diphenylsilanyloxy)-5-hydroxy-3-oxohexanoic acid tert-butyl ester

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at -70 - -15℃; for 1.75h;100%
Stage #1: acetic acid tert-butyl ester With n-butyllithium; diisopropylamine In tetrahydrofuran; hexanes at -40℃; for 0.5h; Claisen condensation; Inert atmosphere;
Stage #2: (S)-methyl 4-(tert-butyldiphenylsilyloxy)-3-hydroxybutanoate In tetrahydrofuran; hexanes at -40 - 0℃; Inert atmosphere;		85%
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

3-(Tetrahydro-pyran-2-yloxy)-8-{2-[2-(tetrahydro-pyran-2-yloxy)-heptyl]-[1,3]dithiolan-2-yl}-octanal
108400-92-6

3-(Tetrahydro-pyran-2-yloxy)-8-{2-[2-(tetrahydro-pyran-2-yloxy)-heptyl]-[1,3]dithiolan-2-yl}-octanal

t-butyl 3-hydroxy-5,13-di(tetrahydropyranyl)oxy-11-oxooctadecanoate-11-ethylenedithioketal
114903-16-1

t-butyl 3-hydroxy-5,13-di(tetrahydropyranyl)oxy-11-oxooctadecanoate-11-ethylenedithioketal

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 3h;100%
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

(R,S)-4,5-diaminopentanoic acid dihydrochloride
89717-54-4

(R,S)-4,5-diaminopentanoic acid dihydrochloride

4,5-Diaminovaleric acid tert-butyl ester

4,5-Diaminovaleric acid tert-butyl ester

Conditions
ConditionsYield
With perchloric acid for 22h; Ambient temperature;100%
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

9,17-di(tetrahydropyranyl)oxy-7,15-dioxodocosa-2,4-dienal-7,15-di(ethylenedithio)ketal

9,17-di(tetrahydropyranyl)oxy-7,15-dioxodocosa-2,4-dienal-7,15-di(ethylenedithio)ketal

t-butyl 3-hydroxy-11,19-di(tetrahydropyranyl)oxy-9,17-dioxotetracosa-4,6-doenoate-9,17-di(ethylenedithio)ketal

t-butyl 3-hydroxy-11,19-di(tetrahydropyranyl)oxy-9,17-dioxotetracosa-4,6-doenoate-9,17-di(ethylenedithio)ketal

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 2h;100%

tert-Butyl acetate Consensus Reports

Reported in EPA TSCA Inventory.

tert-Butyl acetate 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

tert-Butyl acetate Analytical Methods

For occupational chemical analysis use NIOSH: Esters I, 1450.

tert-Butyl acetate 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 CHANGES		 National 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: DYSPNEA		 National Technical Information Service. Vol. OTS0573684-1,

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