Summary

IMPPAT Phytochemical identifier: IMPHY016506

Phytochemical name: Allyl levulinate

Synonymous chemical names:
ally1 levulinate+

External chemical identifiers:
CID:529770, SureChEMBL:SCHEMBL720931

---

Chemical structure information

SMILES:
C=CCOC(=O)CCC(=O)C

InChI:
InChI=1S/C8H12O3/c1-3-6-11-8(10)5-4-7(2)9/h3H,1,4-6H2,2H3

InChIKey:
NETFSRNRGBJVMU-UHFFFAOYSA-N

DeepSMILES:
C=CCOC=O)CCC=O)C

Functional groups:
C=CC, CC(C)=O, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Gamma-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.342

---

Chemical structure download