Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004033

Phytochemical name: Propyl isovalerate

Synonymous chemical names:
propyl-3-methylbutanoate, propyl 3-methylbutanoate, propyl isovalerate

External chemical identifiers:
CID:CID_11176, ChEBI:CHEBI:89725, ZINC:ZINC000002034780, FDASRS:802KM69CKR, SureChEMBL:SCHEMBL133737

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Chemical structure information

SMILES:
CCCOC(=O)CC(C)C

InChI:
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3

InChIKey:
LSJMDWFAADPNAX-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CCC)C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006519

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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: 0.154

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Chemical structure download