chempirical

1,1′-Dimethyl 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetate]

C13H16O6CAS 52589-39-6268.26 g/mol

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Properties

Molecular formula
C13H16O6
Molar mass
268.26 g/mol
Exact mass
268.0947 Da
Melting point
39–41 °C
Boiling point
120 °C (at 98 Torr)
logP
1.10Crippen estimate
Polar surface area
71.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Identifiers

CAS number
52589-39-6
SMILES
COC(=O)COc1ccc(C)cc1OCC(=O)OC
InChIKey
INCGXCFQGBLZHB-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O6/c1-9-4-5-10(18-7-12(14)16-2)11(6-9)19-8-13(15)17-3/h4-6H,7-8H2,1-3H3

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Names and synonyms

2 names
  • Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, 1,1′-dimethyl ester
  • Acetic acid, 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis-, dimethyl ester

Work with 1,1′-Dimethyl 2,2′-[(4-methyl-1,2-phenylene)bis(oxy)]bis[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

Calone28940-11-666 % similar Mcpa methyl ester2436-73-957 % similar 2,4-D Methyl ester1928-38-755 % similar 5-Methyl-1,3-benzodioxole7145-99-553 % similar Methyl 2-phenoxyacetate2065-23-850 % similar p-Tolylacetic acid methyl ester23786-13-250 % similar 2-(2,4-Dimethylphenoxy)acetic acid13334-49-147 % similar 2-(2,5-Dimethylphenoxy)acetic acid7356-41-447 % similar

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

Elsewhere

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