Ethyl 2-(ethoxymethylene)acetoacetate

C9H14O4CAS 3788-94-1186.21 g/mol

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AlkeneEsterEtherKetone

Properties

Molecular formula
C9H14O4
Molar mass
186.21 g/mol
Exact mass
186.0892 Da
Boiling point
105–112 °C (at NaN Torr)
logP
1.06Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3788-94-1
SMILES
CCOC=C(C(C)=O)C(=O)OCC
InChIKey
FNASCUBBFNCFQO-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

13 names · show all
  • Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
  • Acetoacetic acid, 2-(ethoxymethylene)-, ethyl ester
  • Ethyl (ethoxymethylene)acetoacetate
  • 2-(Ethoxymethylene)acetoacetic acid ethyl ester
  • Ethyl 2-ethoxymethylene-3-oxobutanoate
  • Ethyl 2-acetyl-3-ethoxyacrylate
  • Ethyl 2-(ethoxymethylene)-3-oxobutyrate
  • 2-Acetyl-3-ethoxyacrylic acid ethyl ester
  • NSC 32775
  • 2-Ethoxymethylene-3-oxobutanoic acid ethyl ester
  • 2-[1-Ethoxymethylidene]-3-oxo-butyric acid ethyl ester
  • Ethyl 2-ethoxymethylidene-acetoacetate
  • Ethyl 2-(ethoxymethylidene)-3-oxobutanoate

Work with Ethyl 2-(ethoxymethylene)acetoacetate

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

Diethyl (ethoxymethylene)malonate87-13-876 % similar Ethyl 2-acetyl-3-(dimethylamino)acrylate51145-57-461 % similar Ethyl pyruvate617-35-660 % similar Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-158 % similar Ethyl (ethoxymethylene)cyanoacetate94-05-350 % similar Diethyl oxalate95-92-148 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-445 % similar Ethyl tiglate5837-78-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl ethylidenemalonate1462-12-0 trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid15177-67-0 Diethyl cyclopropane-1,1-dicarboxylate1559-02-0 1,1-Cyclopentanediacetic acid16713-66-9 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-1 1,2-Diethyl (1R,2R)-1,2-cyclopropanedicarboxylate3999-55-1

Elsewhere

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