chempirical

Ethyl (3,4,5-trimethoxybenzoyl)acetate

C14H18O6CAS 3044-56-2282.29 g/mol

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EsterEtherKetone

Properties

Molecular formula
C14H18O6
Molar mass
282.29 g/mol
Exact mass
282.1103 Da
Melting point
95 °C
logP
1.85Crippen estimate
Polar surface area
71.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

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
3044-56-2
SMILES
CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey
VEYNISLTHXQSGU-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3

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Names and synonyms

6 names
  • Benzenepropanoic acid, 3,4,5-trimethoxy-β-oxo-, ethyl ester
  • Acetic acid, (3,4,5-trimethoxybenzoyl)-, ethyl ester
  • 3-Oxo-3-(3,4,5-trimethoxyphenyl)propionic acid ethyl ester
  • NSC 408031
  • Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propionate
  • Ethyl 3-(3,4,5-trimethoxyphenyl)-3-oxopropanoate

Work with Ethyl (3,4,5-trimethoxybenzoyl)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

3-(3,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester4687-37-073 % similar Ethyl 3,4,5-trimethoxybenzoate6178-44-563 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-662 % similar 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-760 % similar Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-358 % similar Ethyl benzoylacetate94-02-056 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-353 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-353 % similar

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

Same formula

Bis(2-methoxyethyl) phthalate117-82-8 Diglycidyl tetrahydrophthalate21544-03-6 Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-7

Elsewhere

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