Metabolomics Structure Database
|
MW REGNO: | 67427 |
Common Name: | Benzyl butyl phthalate |
Systematic Name: | O2-benzyl O1-butyl benzene-1,2-dicarboxylate |
RefMet Name: | Benzyl butyl phthalate |
Synonyms: | BUTYL BENZYL PHTHALATE; Sicol; Palatinol BB; Unimoll BB [PubChem Synonyms] |
Exact Mass: | |
Formula: | C19H20O4 |
InChIKey: | IRIAEXORFWYRCZ-UHFFFAOYSA-N |
ClassyFire superclass: | Benzenoids [C0002448] |
ClassyFire class: | Benzene and substituted derivatives [C0002279] |
ClassyFire subclass: | Benzoic acids and derivatives [C0000176] |
ClassyFire direct parent: | Benzoic acid esters [C0001350] |
Massbank MS spectra: | View MS spectra |
SMILES: | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 2347 |
HMDB ID: | HMDB0249068 |
KEGG ID: | C14211 |
EPA CompTox DB: | DTXCID70205 |
Plant Metabolite Hub(Pmhub): | MS000000025 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y