chempirical

Ethyl 5-oxohexanoate

C8H14O3CAS 13984-57-1158.20 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
0.9971 g/mL (at 20 °C)
Boiling point
221.5 °C
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
13984-57-1
SMILES
CCOC(=O)CCCC(C)=O
InChIKey
MGPSIDGTLFKDEY-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Hexanoic acid, 5-oxo-, ethyl ester
  • 5-Oxohexanoic acid ethyl ester
  • Ethyl 5-oxocaproate
  • 4-Acetylbutyric acid ethyl ester
  • Ethyl 4-acetylbutyrate

Work with Ethyl 5-oxohexanoate

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 levulinate539-88-881 % similar Diethyl glutarate818-38-275 % similar Diethyl sebacate110-40-769 % similar Diethyl pimelate2050-20-669 % similar Diethyl suberate2050-23-969 % similar Diethyl azelate624-17-969 % similar Ethyl pentanoate539-82-264 % similar Ethyl hexanoate123-66-062 % similar

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

Same formula

Butyric anhydride106-31-0 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 Butyl acetoacetate591-60-6

Elsewhere

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