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CHEBI:90038 - monoisobutyl phthalate

ChEBI IDCHEBI:90038
ChEBI Namemonoisobutyl phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol.
Last Modified16 July 2016
DownloadsMolfile
FormulaC12H14O4
Net Charge0
Average Mass222.240
Monoisotopic Mass222.08921
SMILESCC(C)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyRZJSUWQGFCHNFS-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
monoisobutyl phthalate (CHEBI:90038) has functional parent isobutanol (CHEBI:46645)
monoisobutyl phthalate (CHEBI:90038) has role human urinary metabolite (CHEBI:84087)
monoisobutyl phthalate (CHEBI:90038) has role human xenobiotic metabolite (CHEBI:76967)
monoisobutyl phthalate (CHEBI:90038) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-[(2-methylpropoxy)carbonyl]benzoic acid
Synonyms  Source
Monoisobutyl phthalic acidHMDB
Mono-iso-butyl phthalateHMDB
Isobutyl hydrogen phthalateHMDB
MIBPHMDB
1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) esterChemIDplus
Phthalic acid, monoisobutyl esterChemIDplus
Manual XrefsDatabases
HMDB0002056HMDB
Registry NumbersSources
Reaxys:3280781Reaxys
CAS:30833-53-5ChemIDplus
CAS:30833-53-5NIST Chemistry WebBook
Citations