Summary

IMPPAT Phytochemical identifier: IMPHY009824

Phytochemical name: gamma-Caprolactone

Synonymous chemical names:
5-ethyldihydro-2(3h)-furanone (γ-caprolactone), gamma-hexalactone, hexalactone, gamma, y•hexalactone, γ-caprolactone

External chemical identifiers:
CID:12756, ChEMBL:CHEMBL192458, ChEBI:85235, FDASRS:J16NAT1G41, SureChEMBL:SCHEMBL36360, MolPort-001-769-670

---

Chemical structure information

SMILES:
CCC1CCC(=O)O1

InChI:
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

InChIKey:
JBFHTYHTHYHCDJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)O5

Functional groups:
COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 2.003

---

Chemical structure download