chempirical

Dibutyl itaconate

C13H22O4CAS 2155-60-4242.31 g/mol

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AlkeneEster

Properties

Molecular formula
C13H22O4
Molar mass
242.31 g/mol
Exact mass
242.1518 Da
Density
0.9865 g/mL (at 20 °C)
Boiling point
135–136 °C (at 10 Torr)
logP
2.62Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
9

Identifiers

CAS number
2155-60-4
SMILES
C=C(CC(=O)OCCCC)C(=O)OCCCC
InChIKey
OGVXYCDTRMDYOG-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Butanedioic acid, 2-methylene-, 1,4-dibutyl ester
  • Succinic acid, methylene-, dibutyl ester
  • Butanedioic acid, methylene-, dibutyl ester
  • Itaconic acid, dibutyl ester
  • Di(n-butyl) itaconate
  • NSC 5251
  • NSC 8487

Work with Dibutyl itaconate

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

Dibutyl oxalate2050-60-458 % similar Butyl acetoacetate591-60-657 % similar Butyl methacrylate97-88-156 % similar Dibutyl succinate141-03-755 % similar Dibutyl adipate105-99-753 % similar Butyl butyrate109-21-753 % similar Butyl propionate590-01-253 % similar Butyl valerate591-68-453 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook