chempirical

Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate

C12H12O5CAS 81581-27-3236.22 g/mol

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AcetalEsterEtherKetone

Properties

Molecular formula
C12H12O5
Molar mass
236.22 g/mol
Exact mass
236.0685 Da
logP
1.55Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81581-27-3
SMILES
CCOC(=O)CC(=O)C1=CC2=C(C=C1)OCO2
InChIKey
UGSBCTHYWAADNY-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10/h3-5H,2,6-7H2,1H3

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Names and synonyms

1 names
  • 3-Benzo[1,3]dioxol-5-yl-3-oxo-propionic acid ethyl ester

Work with Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate

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

3-(3,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester4687-37-071 % similar 3,4-Methylenedioxypropiophenone28281-49-463 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-360 % similar Ethyl benzoylacetate94-02-059 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-458 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-258 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-258 % similar 3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester21575-91-758 % similar

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

Same formula

Pmk glycidate13605-48-6 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid2596-47-6 1-[3,5-Bis(acetyloxy)phenyl]ethanone35086-59-0 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-2 6,7,8-Trimethoxycoumarin6035-49-0 (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-1

Elsewhere

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