chempirical

Methyl isobutyrate

C5H10O2CAS 547-63-7102.13 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C5H10O2
Molar mass
102.13 g/mol
Exact mass
102.0681 Da
Density
0.9113 g/mL (at 40 °C)
Melting point
−84.7 °C
Boiling point
92.5 °C
logP
0.82Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
547-63-7
SMILES
COC(=O)C(C)C
InChIKey
BHIWKHZACMWKOJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

Weigh it out

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

Names and synonyms

8 names
  • Propanoic acid, 2-methyl-, methyl ester
  • Isobutyric acid, methyl ester
  • Methyl 2-methylpropionate
  • Methyl 2-methylpropanoate
  • 2-Methylpropanoic acid methyl ester
  • Methyl 2,2-dimethylacetate
  • NSC 126780
  • 2-Methylpropionic acid methyl ester

Work with Methyl isobutyrate

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

Dimethyl methylmalonate609-02-962 % similar Isobutyric anhydride97-72-360 % similar 1,3-Dimethyl 2-(2-methylpropyl)propanedioate39520-24-658 % similar Methyl (2R)-2-oxiranecarboxylate111058-32-357 % similar (+)-Methyl lactate17392-83-554 % similar Methyl 2-chloropropionate17639-93-954 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-954 % similar (-)-Methyl lactate27871-49-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl propionate105-37-3 5-Hydroxy-2-pentanone1071-73-4 Isopropyl acetate108-21-4 Valeric acid109-52-4 Propyl acetate109-60-4 Ethylene glycol monoallyl ether111-45-5 4-Methyl-1,3-dioxane1120-97-4 3-Hydroxy-3-methyl-2-butanone115-22-0

Elsewhere

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