tert-Butyl acetate

C6H12O2CAS 540-88-5116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.8593 g/mL (at 25 °C)
Melting point
below 25 °C
Boiling point
97.8 °C
Flash point
22.2 °C (closed cup)
Water solubility
practically insoluble
logP
1.35Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Danger
Flammable (GHS02)

Harmonised EU classification (CLP Annex VI, index 607-026-00-7[3]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
540-88-5
SMILES
CC(=O)OC(C)(C)C
InChIKey
WMOVHXAZOJBABW-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

10 names
  • Acetic acid, 1,1-dimethylethyl ester
  • Acetic acid tert-butyl ester
  • 2-Acetoxy-2-methylpropane
  • tert-Butyl ethanoate
  • TBAc
  • NSC 59719
  • Acetic acid, tert-butyl ester
  • tert-Butyl alcohol, acetate
  • Texaco lead appreciator
  • 1,1-Dimethylethyl acetate

Reactions

Work with tert-Butyl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

tert-Butyl peroxyacetate107-71-157 % similar tert-Butyl trimethylacetate16474-43-452 % similar Di-tert-butoxydiacetoxysilane13170-23-552 % similar 2-(Acetyloxy)-2-methylpropanoyl bromide40635-67-450 % similar 2-(Acetyloxy)-2-methylpropanoyl chloride40635-66-348 % similar Di-tert-butyl dicarbonate24424-99-548 % similar Acetic anhydride108-24-747 % similar 1,1-Dimethylethyl 2-bromo-2-methylpropanoate23877-12-546 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

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