EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132573 - mono(7-carboxy-2-methyloctyl) phthalate

ChEBI IDCHEBI:132573
ChEBI Namemono(7-carboxy-2-methyloctyl) phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid.
Last Modified29 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC18H24O6
Net Charge0
Average Mass336.384
Monoisotopic Mass336.15729
SMILESCC(CCCCC(C)C(=O)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRELGYNUSJXUKGN-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(7-carboxy-2-methyloctyl) phthalate (CHEBI:132573) is a dicarboxylic acid (CHEBI:35692)
mono(7-carboxy-2-methyloctyl) phthalate (CHEBI:132573) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(7-carboxy-2-methyloctyl)oxy]carbonyl}benzoic acid
Synonym  Source
mono(7-COOH-2-methyloctyl) phthalateChEBI