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CHEBI:87345 - 1,4-diacetoxybutane

ChEBI IDCHEBI:87345
ChEBI Name1,4-diacetoxybutane
Stars
DefinitionAn acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid
Last Modified1 September 2015
Submitternamrata
DownloadsMolfile
FormulaC8H14O4
Net Charge0
Average Mass174.196
Monoisotopic Mass174.08921
SMILESCC(=O)OCCCCOC(C)=O
InChIInChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
InChIKeyXUKSWKGOQKREON-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
1,4-diacetoxybutane (CHEBI:87345) has functional parent butane-1,4-diol (CHEBI:41189)
1,4-diacetoxybutane (CHEBI:87345) has role metabolite (CHEBI:25212)
1,4-diacetoxybutane (CHEBI:87345) is a acetate ester (CHEBI:47622)
IUPAC Name 
butane-1,4-diyl diacetate
Synonym  Source
Tetramethylene diacetateChemIDplus
Registry NumbersSources
Reaxys:1768757Reaxys
CAS:628-67-1ChemIDplus
CAS:628-67-1NIST Chemistry WebBook