chempirical

Ethyl isobutyrylacetate

C8H14O3CAS 7152-15-0158.20 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
0.9854 g/mL (at 25 °C)
Melting point
−9 °C
Boiling point
173 °C
logP
1.16Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Flammable (GHS02)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
7152-15-0
SMILES
CCOC(=O)CC(=O)C(C)C
InChIKey
XCLDSQRVMMXWMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

14 names · show all
  • Pentanoic acid, 4-methyl-3-oxo-, ethyl ester
  • Valeric acid, 4-methyl-3-oxo-, ethyl ester
  • γ,γ-Dimethylacetoacetic acid ethyl ester
  • Ethyl 4-methyl-3-oxopentanoate
  • Ethyl 3-oxo-4-methylvalerate
  • 4-Methyl-3-oxo-pentanoic acid ethyl ester
  • Ethyl 3-oxo-4-methylpentanoate
  • 4-Methyl-3-oxovaleric acid ethyl ester
  • NSC 62029
  • Ethyl 4-methyl-3-oxovalerate
  • Isobutyrylacetic acid ethyl ester
  • Ethyl 2-isobutyrylacetate
  • Ethyl 3-isopropyl-3-oxopropanoate
  • 3-Oxo-4-methylpentanoic acid ethyl ester

Reactions

Work with Ethyl isobutyrylacetate

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

Ethyl 3-cyclopropyl-3-oxopropanoate24922-02-967 % similar 4,4-Difluoro-3-oxobutanoic acid ethyl ester352-24-965 % similar Diethyl malonate105-53-362 % similar Methyl 4-methyl-3-oxopentanoate42558-54-360 % similar Diethyl 1,3-acetonedicarboxylate105-50-055 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-654 % similar Ethyl isovalerate108-64-552 % similar Monoethyl malonate1071-46-150 % similar

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

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 tert-Butyl acetoacetate1694-31-1 Methyl 4-hydroxycyclohexanecarboxylate17449-76-2 Ethoxyethyl methacrylate2370-63-0 Ethyl 3-oxohexanoate3249-68-1 Methyl 3-oxoheptanoate39815-78-6 Methyl 4,4-dimethyl-3-oxopentanoate55107-14-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook