monoisodecyl phthalate (CHEBI:132594)

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ChEBI Name	monoisodecyl phthalate

ChEBI ID	CHEBI:132594

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

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

Supplier Information

Download	Molfile XML SDF

Formula

C18H26O4

Net Charge

Average Mass

306.397

Monoisotopic Mass

306.18311

InChI

InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)

InChIKey

ZICLWBMRDQUIDO-UHFFFAOYSA-N

SMILES

C1(=CC=CC=C1C(=O)OCCCCCCCC(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. bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

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

ChEBI Ontology
Outgoing	monoisodecyl phthalate (CHEBI:132594) has role bacterial xenobiotic metabolite (CHEBI:76976) monoisodecyl phthalate (CHEBI:132594) has role human xenobiotic metabolite (CHEBI:76967) monoisodecyl phthalate (CHEBI:132594) has role rat metabolite (CHEBI:86264) monoisodecyl phthalate (CHEBI:132594) is a phthalic acid monoester (CHEBI:132610)

IUPAC Name

2-{[(8-methylnonyl)oxy]carbonyl}benzoic acid

Synonyms	Sources
1,2-benzenedicarboxylic acid mono-8-methylnonyl ester	ChEBI
1,2-Benzenedicarboxylic acid, monoisodecyl ester	ChemIDplus
mono-8-methylnonyl phthalate	ChEBI
phthalic acid mono-8-methylnonyl ester	ChEBI
phthalic acid monoisodecyl ester	ChEBI

Last Modified

16 July 2016