chempirical

1,1′-(2-Butene-1,4-diyl) dibutanoate

C12H20O4CAS 1572-84-5228.29 g/mol

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AlkeneEster

Properties

Molecular formula
C12H20O4
Molar mass
228.29 g/mol
Exact mass
228.1362 Da
Boiling point
158–159 °C (at 22 Torr)
logP
2.23Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

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
1572-84-5
SMILES
CCCC(=O)OCC=CCOC(=O)CCC
InChIKey
OGJKSGMVEHGEKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h5-6H,3-4,7-10H2,1-2H3

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

Names and synonyms

4 names
  • Butanoic acid, 1,1′-(2-butene-1,4-diyl) ester
  • Butanoic acid, 2-butene-1,4-diyl ester
  • Butyric acid, 2-butenylene ester
  • 2-Butene-1,4-diol dibutyrate

Work with 1,1′-(2-Butene-1,4-diyl) dibutanoate

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

trans-2-Hexenyl butyrate53398-83-785 % similar Allyl butyrate2051-78-768 % similar (E)-2-Hexenyl hexanoate53398-86-065 % similar Cinnamyl butyrate103-61-762 % similar Ethyl butyrate105-54-462 % similar Propyl butyrate105-66-862 % similar Butyl butyrate109-21-757 % similar Chloromethyl butanoate33657-49-757 % similar

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

Same formula

1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-7 trans-4-tert-Butoxycarbonyl-cyclohexane carboxylic acid1021273-74-4 Dibutyl fumarate105-75-9 Dibutyl maleate105-76-0 Monooctyl maleate2370-71-0 Traumatic acid6402-36-4 2-Ethylhexyl maleate7423-42-9

Elsewhere

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