monoisobutyl phthalate (CHEBI:90038)

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ChEBI Name	monoisobutyl phthalate

ChEBI ID	CHEBI:90038

Definition	A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C12H14O4

Net Charge

Average Mass

222.238

Monoisotopic Mass

222.08921

InChI

InChI=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)

InChIKey

RZJSUWQGFCHNFS-UHFFFAOYSA-N

SMILES

C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

Application(s):	endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system (via phthalate ester )

ChEBI Ontology
Outgoing	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	Sources
1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) ester	ChemIDplus
2-(Isobutoxycarbonyl)benzoic acid	NIST Chemistry WebBook
Isobutyl hydrogen phthalate	HMDB
MIBP	HMDB
Mono-iso-butyl phthalate	HMDB
Monoisobutyl phthalic acid	HMDB
Phthalic acid, monoisobutyl ester	ChemIDplus

Last Modified

16 July 2016