Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016599

Phytochemical name: 2-(2-Butoxyethoxy)ethyl acetate

Synonymous chemical names:
2-(2-butoxyethoxy)-ethanol acetate

External chemical identifiers:
CID:CID_31288, ChEMBL:CHEMBL1892052, ZINC:ZINC000001680748, FDASRS:U6UTS77LXB, SureChEMBL:SCHEMBL48354, MolPort-003-930-011

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Chemical structure information

SMILES:
CCCCOCCOCCOC(=O)C

InChI:
InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3

InChIKey:
VXQBJTKSVGFQOL-UHFFFAOYSA-N

DeepSMILES:
CCCCOCCOCCOC=O)C

Functional groups:
COC, COC(C)=O

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002049, MSBNK-EPA-ENTACT_AGILENT002048, MSBNK-EPA-ENTACT_AGILENT002047, MSBNK-Athens_Univ-AU502905, MSBNK-Athens_Univ-AU502903, MSBNK-Athens_Univ-AU502902, MSBNK-Athens_Univ-AU502901, MSBNK-Athens_Univ-AU502904

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.001

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Chemical structure download