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CHEBI:17243 - mono(2-ethylhexyl) phthalate

Default Structure
ChEBI IDCHEBI:17243
ChEBI Namemono(2-ethylhexyl) phthalate
Stars
DefinitionThe mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid.
Secondary ChEBI IDsCHEBI:1094, CHEBI:11575
Last Modified16 July 2016
DownloadsMolfile
FormulaC16H22O4
Net Charge0
Average Mass278.348
Monoisotopic Mass278.15181
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyDJDSLBVSSOQSLW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(2-ethylhexyl) phthalate (CHEBI:17243) has functional parent 2-ethylhexan-1-ol (CHEBI:16011)
mono(2-ethylhexyl) phthalate (CHEBI:17243) is a phthalic acid monoester (CHEBI:132610)
mono(2-ethylhexyl) phthalate (CHEBI:17243) is conjugate acid of mono(2-ethylhexyl) phthalate(1−) (CHEBI:58071)
Incoming Relation(s)
mono(2-ethylhexyl) phthalate(1−) (CHEBI:58071) is conjugate base of mono(2-ethylhexyl) phthalate (CHEBI:17243)
IUPAC Name 
2-(2-ethylhexyloxycarbonyl)benzoic acid
Synonyms  Source
1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) esterNIST Chemistry WebBook
2-([(2-ethylhexyl)oxy]carbonyl)benzoic acidNIST Chemistry WebBook
(2-ethylhexyl) hydrogen phthalateChemIDplus
2-ethylhexyl hydrogen phthalateChemIDplus
2-Ethylhexyl phthalateKEGG COMPOUND
MEHPNIST Chemistry WebBook
Manual XrefsDatabases
C03343KEGG COMPOUND
LSM-36855LINCS
Registry NumbersSources
Beilstein:3206630Beilstein
CAS:4376-20-9NIST Chemistry WebBook
CAS:4376-20-9ChemIDplus