Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007191

Phytochemical name: beta-Butyrolactone

Synonymous chemical names:
β-butyrolactone

External chemical identifiers:
CID:CID_18303, ChEMBL:CHEMBL1361205, ChEBI:CHEBI:82296, FDASRS:8BB68V31MT, SureChEMBL:SCHEMBL35509, MolPort-001-790-331

---

Chemical structure information

SMILES:
CC1CC(=O)O1

InChI:
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3

InChIKey:
GSCLMSFRWBPUSK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)O4

Functional groups:
O=C1CCO1

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002061, MSBNK-EPA-ENTACT_AGILENT002062

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCO1

Scaffold Graph/Node level:
OC1CCO1

Scaffold Graph level:
CC1CCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Beta propiolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 1.986

---

Chemical structure download