tert-Butyl propionate

C7H14O2CAS 20487-40-5130.19 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C7H14O2
Molar mass
130.19 g/mol
Exact mass
130.0994 Da
Density
0.8647 g/mL (at 20 °C)
Boiling point
118.25 °C
logP
1.74Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)

Harmonised EU classification (CLP Annex VI, index 607-697-00-6), via PubChem.

Precautionary statements

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

Identifiers

CAS number
20487-40-5
SMILES
CCC(=O)OC(C)(C)C
InChIKey
JAELLLITIZHOGQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

Weigh it out

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

Names and synonyms

5 names
  • Propanoic acid, 1,1-dimethylethyl ester
  • Propionic acid, tert-butyl ester
  • 1,1-Dimethylethyl propionate
  • tert-Butyl propanoate
  • Propionic acid tert-butyl ester

Work with tert-Butyl propionate

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

1,3-Bis(1,1-dimethylethyl) propanedioate541-16-265 % similar tert-Butyl chloroacetate107-59-558 % similar tert-Butyl 2-hydroxyacetate50595-15-858 % similar tert-Butyl bromoacetate5292-43-358 % similar GLYCINE t-BUTYL ESTER6456-74-258 % similar Di-tert-butyl iminodiacetate85916-13-858 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-355 % similar tert-Butyl acetoacetate1694-31-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Propyl butyrate105-66-8 Methyl hexanoate106-70-7 4-Methoxy-4-methyl-2-pentanone107-70-0 Ethyl isovalerate108-64-5 Enanthic acid111-14-8 2,2-Dimethylpentanoic acid1185-39-3 Isoamyl acetate123-92-2 Methyl 2-methylpentanoate2177-77-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook