Summary

IMPPAT Phytochemical identifier: IMPHY016537

Phytochemical name: Bis(2-ethylhexyl) sebacate

Synonymous chemical names:
bis(2-ethylhexyl)sebacate

External chemical identifiers:
CID:31218, ChEMBL:CHEMBL3187356, FDASRS:U9LS47Q72Q, SureChEMBL:SCHEMBL37169, MolPort-001-788-457

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Chemical structure information

SMILES:
CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC

InChI:
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3

InChIKey:
VJHINFRRDQUWOJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCCCCCCC=O)OCCCCCC))))CC)))))))))))))))))CC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax diesters

NP-Likeness score: 0.339

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Chemical structure download