chempirical

Ethyl 3-oxohexanoate

C8H14O3CAS 3249-68-1158.20 g/mol

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EsterKetone

Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
1.0168 g/mL (at 20 °C)
Boiling point
139–140 °C (at 24 Torr)
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
3249-68-1
SMILES
CCCC(=O)CC(=O)OCC
InChIKey
KQWWVLVLVYYYDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

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Names and synonyms

11 names
  • Hexanoic acid, 3-oxo-, ethyl ester
  • Caproic acid, β-oxo-, ethyl ester
  • Ethyl α-butyrylacetate
  • Ethyl butyrylacetate
  • Ethyl butyroacetate
  • 3-Oxohexanoic acid ethyl ester
  • Ethyl butyroylacetate
  • Ethyl 3-ketohexanoate
  • NSC 42868
  • Ethyl 3-propyl-3-oxopropanoate
  • Butyrylacetic acid ethyl ester

Work with Ethyl 3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl butyrate105-54-467 % similar Ethyl 3-oxopentanoate4949-44-466 % similar Methyl 3-oxohexanoate30414-54-163 % similar Diethyl malonate105-53-362 % similar Ethyl 4-bromoacetoacetate13176-46-061 % similar Ethyl 4-chloroacetoacetate638-07-361 % similar Ethyl pentanoate539-82-257 % similar Ethyl hexanoate123-66-055 % 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 Methyl 3-oxoheptanoate39815-78-6 Methyl 4,4-dimethyl-3-oxopentanoate55107-14-7 Butyl acetoacetate591-60-6

Elsewhere

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