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CHEBI:132604 - monohexyl phthalate

ChEBI IDCHEBI:132604
ChEBI Namemonohexyl phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol.
Last Modified16 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC14H18O4
Net Charge0
Average Mass250.294
Monoisotopic Mass250.12051
SMILESCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChIKeyXOSNGXNHDRYFEF-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)
monohexyl phthalate (CHEBI:132604) has functional parent hexan-1-ol (CHEBI:87393)
monohexyl phthalate (CHEBI:132604) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-[(hexyloxy)carbonyl]benzoic acid
Synonyms  Source
mono-n-hexyl phthalateChEBI
Hexyl hydrogen phthalateChemIDplus
1,2-Benzenedicarboxylic acid, monohexyl esterChemIDplus
phthalic acid monohexyl esterChEBI
2-(Hexyloxycarbonyl)benzoic acidNIST Chemistry WebBook
Registry NumbersSources
Reaxys:3301470Reaxys
CAS:24539-57-9ChemIDplus
CAS:24539-57-9NIST Chemistry WebBook
Citations