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CHEBI:132574 - mono(6-carboxy-2-methylheptyl) phthalate

ChEBI IDCHEBI:132574
ChEBI Namemono(6-carboxy-2-methylheptyl) phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid.
Last Modified29 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC17H22O6
Net Charge0
Average Mass322.357
Monoisotopic Mass322.14164
SMILESCC(CCCC(C)C(=O)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJJZDVFQRUJRRSA-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(6-carboxy-2-methylheptyl) phthalate (CHEBI:132574) is a dicarboxylic acid (CHEBI:35692)
mono(6-carboxy-2-methylheptyl) phthalate (CHEBI:132574) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(6-carboxy-2-methylheptyl)oxy]carbonyl}benzoic acid
Synonym  Source
mono(6-COOH-2-methylheptyl) phthalateChEBI