Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017932

Phytochemical name: Dibutyl sebacate

Synonymous chemical names:
Dibutyl Sebacate

External chemical identifiers:
CID:CID_7986, ChEMBL:CHEMBL2106225, ZINC:ZINC000003875764, FDASRS:4W5IH7FLNY, SureChEMBL:SCHEMBL42655, Molport-000-003-424

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Chemical structure information

SMILES:
CCCCOC(=O)CCCCCCCCC(=O)OCCCC

InChI:
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

InChIKey:
PYGXAGIECVVIOZ-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCCCCCCCC=O)OCCCC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Antwerp_Univ-AN111812, MSBNK-Athens_Univ-AU505406, MSBNK-Athens_Univ-AU505407, MSBNK-Fac_Eng_Univ_Tokyo-JP001711, MSBNK-Athens_Univ-AU505409, MSBNK-Athens_Univ-AU505410, MSBNK-Antwerp_Univ-AN111811, MSBNK-Athens_Univ-AU505408, MSBNK-Antwerp_Univ-AN111810, MSBNK-Antwerp_Univ-AN111807, MSBNK-Antwerp_Univ-AN111808, MSBNK-Antwerp_Univ-AN111806, MSBNK-Antwerp_Univ-AN111805, MSBNK-Antwerp_Univ-AN111804, MSBNK-Antwerp_Univ-AN111803, MSBNK-Antwerp_Univ-AN111802, MSBNK-Antwerp_Univ-AN111801, MSBNK-Antwerp_Univ-AN111809

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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 monoesters

NP-Likeness score: 0.11

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Chemical structure download