Ethyl 2-(4-oxocyclohexyl)acetate

C10H16O3CAS 58012-34-3184.23 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C10H16O3
Molar mass
184.23 g/mol
Exact mass
184.1099 Da
logP
1.70Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
58012-34-3
SMILES
CCOC(=O)CC1CCC(=O)CC1
InChIKey
XHNJFNLTFMAPQB-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • Ethyl 4-oxocyclohexaneacetate

Work with Ethyl 2-(4-oxocyclohexyl)acetate

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 tetrahydropyran-4-ylacetate103260-44-266 % similar Ethyl 2-(piperidin-4-yl)acetate59184-90-666 % similar Diethyl γ-ketopimelate6317-49-360 % similar (trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride76308-26-457 % similar Ethyl isovalerate108-64-553 % similar Ethyl 4-oxocyclohexanecarboxylate17159-79-453 % similar Diethyl succinate123-25-152 % similar Diethyl 1,3-acetonedicarboxylate105-50-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 3-cyclopentyl-3-oxopropanoate24922-00-7 1,3,5-Adamantanetriol99181-50-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook