Summary

IMPPAT Phytochemical identifier: IMPHY015914

Phytochemical name: Propyl phenylacetate

Synonymous chemical names:
propyl phenylacetate

External chemical identifiers:
CID:221641, ChEBI:173834, ZINC:ZINC000001693657, FDASRS:597S2W2M87, SureChEMBL:SCHEMBL650649

---

Chemical structure information

SMILES:
CCCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey:
GXXFZZLGPFNITM-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)Ccccccc6

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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.482

---

Chemical structure download