1,3-Diethyl 1,3-benzenedicarboxylate

C₁₂H₁₄O₄CAS 636-53-3222.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄O₄
Molar mass: 222.24 g/mol
Exact mass: 222.0892 Da
Density: 1.1239 g/mL (at 17 °C)
Melting point: 11.5 °C
Boiling point: 302 °C
logP: 2.04Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Identifiers

CAS number

636-53-3

SMILES

CCOC(=O)c1cccc(C(=O)OCC)c1

InChIKey

JLVWYWVLMFVCDI-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

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Names and synonyms

6 names

1,3-Benzenedicarboxylic acid, 1,3-diethyl ester
Isophthalic acid, diethyl ester
1,3-Benzenedicarboxylic acid, diethyl ester
Diethyl isophthalate
Diethyl 1,3-benzenedicarboxylate
NSC 249815

Work with 1,3-Diethyl 1,3-benzenedicarboxylate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl m-chlorobenzoate1128-76-377 % similar Ethyl 3-methylbenzoate120-33-277 % similar Ethyl 3-bromobenzoate24398-88-777 % similar Ethyl 3-fluorobenzoate451-02-577 % similar Ethyl 3-aminobenzoate582-33-275 % similar Ethyl 3-hydroxybenzoate7781-98-875 % similar Ethyl benzoate93-89-075 % similar Ethyl m-(chloromethyl)benzoate54589-54-771 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Isobutavan20665-85-4 5-tert-Butylisophthalic acid2359-09-3 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 Ethyl ferulate4046-02-0 1,4-Benzenedipropanoic acid4251-21-2 Piperonyl isobutyrate5461-08-5

Elsewhere

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