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CHEBI:79053 - diisobutyl phthalate

Default Structure
ChEBI IDCHEBI:79053
ChEBI Namediisobutyl phthalate
Stars
DefinitionA phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol.
Last Modified23 October 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H22O4
Net Charge0
Average Mass278.348
Monoisotopic Mass278.15181
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyMGWAVDBGNNKXQV-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
PPAR modulator  Any compound which acts on the peroxisome proliferator-activated receptor.
teratogenic agent  A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.
Applications:
plasticiser  Any compound that is used as an additive to increase the plasticity or fluidity of a substance, particularly but not exclusively to synthetic polymers.
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
diisobutyl phthalate (CHEBI:79053) has functional parent isobutanol (CHEBI:46645)
diisobutyl phthalate (CHEBI:79053) has role plasticiser (CHEBI:79056)
diisobutyl phthalate (CHEBI:79053) has role PPAR modulator (CHEBI:70781)
diisobutyl phthalate (CHEBI:79053) has role teratogenic agent (CHEBI:50905)
diisobutyl phthalate (CHEBI:79053) is a diester (CHEBI:51307)
diisobutyl phthalate (CHEBI:79053) is a phthalate ester (CHEBI:35484)
IUPAC Name 
diisobutyl phthalate
Synonyms  Source
1,2-benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) esterNIST Chemistry WebBook
1,2-benzenedicarboxylic acid bis(2-methylpropyl) esterChemIDplus
1,2-benzenedicarboxylic acid di(2-methylpropyl) esterNIST Chemistry WebBook
bis(2-methylpropyl) phthalateNIST Chemistry WebBook
di-2-methylpropyl phthalateNIST Chemistry WebBook
DIBPKEGG COMPOUND
Manual XrefsDatabases
C15205KEGG COMPOUND
Diisobutyl_phthalateWikipedia
HMDB0013835HMDB
Registry NumbersSources
CAS:84-69-5ChemIDplus
CAS:84-69-5NIST Chemistry WebBook
CAS:84-69-5KEGG COMPOUND
Citations