Ethyl 2-acetyl-3-(dimethylamino)acrylate

C₉H₁₅NO₃CAS 51145-57-4185.22 g/mol

Open in Covalent MOL file

Alkene Ester Ketone Tertiary amine

Properties

Molecular formula: C₉H₁₅NO₃
Molar mass: 185.22 g/mol
Exact mass: 185.1052 Da
logP: 0.58Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51145-57-4

SMILES

CCOC(=O)/C(=C/N(C)C)/C(=O)C

InChIKey

LQSOVGAUOHMPLK-SOFGYWHQSA-N

InChI

InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.17 (s, 1H), 4.08 (q, J = 7.0 Hz, 2H), 2.88 (s, 6H), 2.17 (s, 3H), 1.26 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 199.2, 166.6, 164.4, 105.5, 61.2, 35.4, 27.1, 13.7.

[M + H]+

[M + H]+ Calcd for C9H16NO3 186.1125

[M + Na]+

[M + Na]+ Calcd for C9H15NNaO3 208.0944

[M − H]−

[M − H]− Calcd for C9H14NO3 184.0979

Elemental analysis

Anal. Calcd for C9H15NO3: C, 58.36; H, 8.16; N, 7.56.

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

Names and synonyms

1 name

Ethyl 2-((dimethylamino)methylene)acetoacetate

Work with Ethyl 2-acetyl-3-(dimethylamino)acrylate

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-(ethoxymethylene)acetoacetate3788-94-161 % similar Ethyl pyruvate617-35-656 % similar Diethyl ethylidenemalonate1462-12-049 % similar Diethyl (ethoxymethylene)malonate87-13-847 % similar Diethyl oxalate95-92-145 % similar Ethyl methacrylate97-63-244 % similar Ethyl N,N-dimethyloxamate16703-52-943 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-7 tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-2 tert-Butyl 3-oxocyclobutylcarbamate154748-49-9 tert-Butyl 3-formylazetidine-1-carboxylate177947-96-5 tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-5 5-Oxo-L-proline 1,1-dimethylethyl ester35418-16-7 (S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone77877-19-1 1,1-Dimethylethyl 2-oxo-1-pyrrolidinecarboxylate85909-08-6

Elsewhere

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