chempirical

2-Acetylhexanoic acid ethyl ester

C10H18O3CAS 1540-29-0186.25 g/mol

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EsterKetone

Properties

Molecular formula
C10H18O3
Molar mass
186.25 g/mol
Exact mass
186.1256 Da
Density
0.9539 g/mL (at 16.5 °C)
Boiling point
221.5 °C
logP
1.94Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Identifiers

CAS number
1540-29-0
SMILES
CCCCC(C(C)=O)C(=O)OCC
InChIKey
ZTOQBHVLCJERBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3

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

Names and synonyms

11 names
  • Hexanoic acid, 2-acetyl-, ethyl ester
  • NSC 11771
  • NSC 25322
  • NSC 404202
  • Caproic acid, α-acetyl-, ethyl ester
  • Ethyl 2-acetylhexanoate
  • Ethyl α-butylacetoacetate
  • 3-Carbethoxy-2-heptanone
  • Ethyl 2-butylacetylacetate
  • Ethyl 2-butyl-3-oxobutanoate
  • Ethyl 2-butylacetoacetate

Reactions

Work with 2-Acetylhexanoic acid ethyl ester

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 2-acetyloctanoate29214-60-688 % similar 1,3-Diethyl 2-butylpropanedioate133-08-477 % similar Diethyl α-acetylglutarate1501-06-065 % similar Ethyl 2-ethylacetoacetate607-97-665 % similar Propylmalonic acid diethyl ester2163-48-661 % similar Diethyl 2-acetylsuccinate1115-30-659 % similar Ethyl 2-bromohexanoate615-96-357 % similar 2-Acetylbutyrolactone517-23-756 % similar

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

Same formula

2-Butoxyethyl methacrylate13532-94-0 Queen bee acid14113-05-4 Isovaleric anhydride1468-39-9 Pivalic anhydride1538-75-6 Valeric anhydride2082-59-9 Allyl 2-(isopentyloxy)acetate67634-00-8 10-Hydroxy-2-decenoic acid765-01-5

Elsewhere

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