chempirical

Ethyl 2-acetyloctanoate

C12H22O3CAS 29214-60-6214.30 g/mol

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Properties

Molecular formula
C12H22O3
Molar mass
214.30 g/mol
Exact mass
214.1569 Da
Boiling point
148–149 °C (at 25 Torr)
logP
2.73Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
8

Hazards

Not classified as hazardous under GHS by 1,522 ECHA notifiers. Aggregated from 1,522 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
29214-60-6
SMILES
CCCCCCC(C(C)=O)C(=O)OCC
InChIKey
BRGRZPQESQKATK-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3

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Names and synonyms

6 names
  • Octanoic acid, 2-acetyl-, ethyl ester
  • Ethyl α-hexylacetoacetate
  • Ethyl 2-acetylcaprylate
  • Ethyl 2-n-hexyl-2-acetoacetate
  • Gelsone
  • 2-Acetyloctanoic acid ethyl ester

Work with Ethyl 2-acetyloctanoate

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

2-Acetylhexanoic acid ethyl ester1540-29-088 % similar Methyl 2-hexylacetoacetate70203-04-270 % similar 1,3-Diethyl 2-butylpropanedioate133-08-468 % similar Diethyl α-acetylglutarate1501-06-062 % similar Ethyl 2-ethylacetoacetate607-97-661 % similar Ethyl 2-bromotetradecanoate14980-92-859 % similar Ethyl 2-bromooctanoate5445-29-459 % similar Propylmalonic acid diethyl ester2163-48-657 % similar

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

Same formula

Bis(3-ethyl-3-oxetanylmethyl) ether18934-00-4 n-Caproic anhydride2051-49-2 2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic acid40248-63-3 Trimethylolpropane diallyl ether682-09-7

Elsewhere

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