chempirical

Trimethyl 1,3,5-benzenetricarboxylate

C12H12O6CAS 2672-58-4252.22 g/mol

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Ester

Properties

Molecular formula
C12H12O6
Molar mass
252.22 g/mol
Exact mass
252.0634 Da
Melting point
143–144 °C
logP
1.05Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
2672-58-4
SMILES
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIKey
RGCHNYAILFZUPL-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3

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Names and synonyms

9 names
  • 1,3,5-Benzenetricarboxylic acid, 1,3,5-trimethyl ester
  • 1,3,5-Benzenetricarboxylic acid, trimethyl ester
  • Trimesic acid trimethyl ester
  • Trimethyl trimesate
  • 1,3,5-Tris(methoxycarbonyl)benzene
  • 1,3,5-Tricarbomethoxybenzene
  • NSC 61883
  • 1,3,5-Tri(methoxycarbonyl)benzene
  • 1,3,5-Trimethyl benzene-1,3,5-tricarboxylate

Work with Trimethyl 1,3,5-benzenetricarboxylate

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

Dimethyl 5-bromoisophthalate51760-21-578 % similar Dimethyl 5-hydroxyisophthalate13036-02-775 % similar 5-Aminoisophthalic acid dimethyl ester99-27-475 % similar Dimethyl isophthalate1459-93-474 % similar Dimethyl terephthalate120-61-671 % similar Dimethyl 3,5-pyridinedicarboxylate4591-55-371 % similar Methyl 3,5-dibromobenzoate51329-15-871 % similar Methyl 3,5-dimethoxybenzoate2150-37-068 % similar

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

Same formula

Trimethyl trimellitate2459-10-1 Acetpyrogall525-52-0 1,2,4-Triacetoxybenzene613-03-6

Elsewhere

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