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CHEBI:170065 - Bis(3,5,5-trimethylhexyl) phthalate

ChEBI IDCHEBI:170065
ChEBI NameBis(3,5,5-trimethylhexyl) phthalate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O4
Net Charge0
Average Mass418.618
Monoisotopic Mass418.30831
SMILESCC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
InChIKeyGDJOUZYAIHWDCA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas aeruginosa (ncbitaxon:287)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105) Strain: Pseudomonas aeruginosa UCBPP-PA14 [NCBI:txid208963]
Pseudomonas aeruginosa/Staphylococcus aureus (ncbitaxon:1280) Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Staphylococcus aureus (ncbitaxon:1280)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105) Strain: Staphylococcus aureus subsp. aureus USA300 [NCBI:txid367830]
unidentified (ncbitaxon:32644) Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
ChEBI Ontology
Outgoing Relation(s)
Bis(3,5,5-trimethylhexyl) phthalate (CHEBI:170065) is a benzoate ester (CHEBI:36054)
IUPAC Name 
bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
Manual XrefsDatabases
31580ChemSpider
Registry NumbersSources
CAS:14103-61-8ChemIDplus