chempirical

Ethyl 2-oxocyclohexanecarboxylate

C9H14O3CAS 1655-07-8170.21 g/mol

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OOO
EsterKetone

Properties

Molecular formula
C9H14O3
Molar mass
170.21 g/mol
Exact mass
170.0943 Da
Density
1.074 g/mL (at 17.5 °C)
Melting point
101 °C
Boiling point
106–107 °C
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 9 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
1655-07-8
SMILES
CCOC(=O)C1CCCCC1=O
InChIKey
FGSGHBPKHFDJOP-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3

Weigh it out

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

Names and synonyms

11 names
  • Cyclohexanecarboxylic acid, 2-oxo-, ethyl ester
  • 2-Carbethoxycyclohexanone
  • 2-(Ethoxycarbonyl)cyclohexanone
  • Ethyl cyclohexanone-2-carboxylate
  • 2-Oxocyclohexanecarboxylic acid ethyl ester
  • Ethyl 2-oxo-1-cyclohexanecarboxylate
  • Ethyl 1-oxo-2-cyclohexanecarboxylate
  • 2-Carboethoxycyclohexanone
  • Ethyl 2-cyclohexanone-1-carboxylate
  • NSC 18744
  • Ethyl 2-oxocyclohexan-1-carboxylate

Work with Ethyl 2-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-oxocyclopentanecarboxylate611-10-990 % similar Methyl 2-cyclohexanonecarboxylate41302-34-564 % similar 1,3-Diethyl 2-butylpropanedioate133-08-461 % similar Diethyl succinylsuccinate787-07-559 % similar Ethyl 3-oxooxane-4-carboxylate388109-26-058 % similar Diethyl (3-chloropropyl)malonate18719-43-257 % similar 4-Oxo-piperidine-3-carboxylic acid ethyl ester67848-59-357 % similar 1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-756 % similar

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

Same formula

2-Furfural diethyl acetal13529-27-6 Ethyl 4-oxocyclohexanecarboxylate17159-79-4 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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