Ethyl 3-oxooxane-4-carboxylate

C8H12O4CAS 388109-26-0172.18 g/mol

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EsterEtherKetone

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
logP
0.16Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
388109-26-0
SMILES
CCOC(=O)C1CCOCC1=O
InChIKey
APAWJCZGOJKZPB-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6H,2-5H2,1H3

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Names and synonyms

1 names
  • Tetrahydro-3-oxo-2H-pyran-4-carboxylic acid ethyl ester

Work with Ethyl 3-oxooxane-4-carboxylate

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 2-oxocyclopentanecarboxylate611-10-960 % similar Ethyl 2-oxocyclohexanecarboxylate1655-07-858 % similar Diethyl succinylsuccinate787-07-558 % similar Ethyl tetrahydropyran-4-carboxylate96835-17-556 % similar Propylmalonic acid diethyl ester2163-48-653 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-152 % similar 1,3-Diethyl 2-butylpropanedioate133-08-450 % similar Diethyl isoamylmalonate5398-08-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 cis-1,4-Diacetoxy-2-butene25260-60-0 (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2

Elsewhere

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