IMPPAT Phytochemical information:
Furfuryl octanoate
Summary
IMPPAT Phytochemical identifier: IMPHY016665
Phytochemical name: Furfuryl octanoate
Synonymous chemical names:furfuryl octanoate
External chemical identifiers:CID:61985, ChEBI:174158, ZINC:ZINC000001850468, FDASRS:24FE04Z37C, SureChEMBL:SCHEMBL2395752, MolPort-003-960-109
Chemical structure information
SMILES:
CCCCCCCC(=O)OCc1ccco1InChI:
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3InChIKey:
JNIWCVWKECYDSV-UHFFFAOYSA-NDeepSMILES:
CCCCCCCC=O)OCcccco5Functional groups:
COC(C)=O, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccoc1Scaffold Graph/Node level:
C1CCOC1Scaffold Graph level:
C1CCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: -0.315
Chemical structure download