Summary

IMPPAT Phytochemical identifier: IMPHY015524

Phytochemical name: Butyl butyryllactate

Synonymous chemical names:
butyl butyryl lactate

External chemical identifiers:
CID:24114, ChEBI:168668, FDASRS:OCR0ONT89C, SureChEMBL:SCHEMBL891453, MolPort-003-910-115

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Chemical structure information

SMILES:
CCCCOC(=O)C(OC(=O)CCC)C

InChI:
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

InChIKey:
NORZZKKLCYMBBF-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)COC=O)CCC)))))C

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 monoesters

NP-Likeness score: -0.143

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Chemical structure download