Summary

IMPPAT Phytochemical identifier: IMPHY015754

Phytochemical name: Isobutyl benzoate

Synonymous chemical names:
isobutyl benzoate, isobutyl benzoate*, isobutylbenzoate

External chemical identifiers:
CID:61048, ChEMBL:CHEMBL2260714, ChEBI:87500, ZINC:ZINC000000406974, FDASRS:KQ6XZ9WJII, SureChEMBL:SCHEMBL298176, MolPort-003-927-509

---

Chemical structure information

SMILES:
CC(COC(=O)c1ccccc1)C

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

InChIKey:
KYZHGEFMXZOSJN-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)cccccc6)))))))))C

Functional groups:
cC(=O)OC

---

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

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.379

---

Chemical structure download