Summary

IMPPAT Phytochemical identifier: IMPHY015590

Phytochemical name: Cyclohexyl benzoate

Synonymous chemical names:
cyclohexyl benzoate

External chemical identifiers:
CID:75486, ZINC:ZINC000001841253, FDASRS:D78VJ3UF7P, SureChEMBL:SCHEMBL60478

---

Chemical structure information

SMILES:
O=C(c1ccccc1)OC1CCCCC1

InChI:
InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

InChIKey:
DQZKGSRJOUYVPL-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCCCCC6

Functional groups:
cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCC1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 0.132

---

Chemical structure download