Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018153

Phytochemical name: Cyclohexyl propionate

Synonymous chemical names:
Cyclohexyl propionate

External chemical identifiers:
CID:CID_61375, ZINC:ZINC000001718570, FDASRS:7697L79NDU, SureChEMBL:SCHEMBL183236, Molport-003-959-991

---

Chemical structure information

SMILES:
CCC(=O)OC1CCCCC1

InChI:
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3

InChIKey:
MAMMVUWCKMOLSG-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCCCCC6

Functional groups:
COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.564

---

Chemical structure download