chempirical

Ethyl 4-oxocyclohexanecarboxylate

C9H14O3CAS 17159-79-4170.21 g/mol

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EsterKetone

Properties

Molecular formula
C9H14O3
Molar mass
170.21 g/mol
Exact mass
170.0943 Da
Melting point
221–226 °C
Boiling point
150 °C (at 20 Torr)
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
17159-79-4
SMILES
CCOC(=O)C1CCC(=O)CC1
InChIKey
ZXYAWONOWHSQRU-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3

Weigh it out

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Names and synonyms

12 names
  • Cyclohexanecarboxylic acid, 4-oxo-, ethyl ester
  • 4-Ethoxycarbonylcyclohexanone
  • Ethyl cyclohexanone 4-carboxylate
  • 4-Carboethoxycyclohexanone
  • 4-(Ethoxycarbonyl)-1-cyclohexanone
  • 4-Oxocyclohexane-1-carboxylic acid ethyl ester
  • NSC 250674
  • 4-Oxocyclohexanecarboxylic acid ethyl ester
  • 4-Cyclohexanonecarboxylic acid ethyl ester
  • Ethyl 4-ketocyclohexylcarboxylate
  • Ethyl 4-oxocyclohexane-1-carboxylate
  • Ethyl 4-oxocyclohexan-1-carboxylate

Work with Ethyl 4-oxocyclohexanecarboxylate

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 3-oxocyclopentane-1-carboxylate5400-79-379 % similar Ethyl cyclopropanecarboxylate4606-07-973 % similar Ethyl cyclobutanecarboxylate14924-53-968 % similar Ethyl cyclohexanecarboxylate3289-28-966 % similar Ethyl 3-oxo cyclobuatne carboxylate87121-89-966 % similar Ethyl tetrahydropyran-4-carboxylate96835-17-563 % similar Ethyl isonipecotate1126-09-661 % similar Methyl 4-oxocyclohexanecarboxylate6297-22-960 % similar

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

Same formula

2-Furfural diethyl acetal13529-27-6 Ethyl 2-oxocyclohexanecarboxylate1655-07-8 Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione185815-59-2 Ethyl 2-(2-oxocyclopentyl)acetate20826-94-2 Tetrahydrofurfuryl methacrylate2455-24-5 Ethyl 3-oxocyclohexanecarboxylate33668-25-6 (1R,4R)-Methyl 4-formylcyclohexanecarboxylate54274-80-5 (R)-1,4-Dioxaspiro[4,5]decane-2-carboxaldehyde78008-36-3

Elsewhere

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