Summary

IMPPAT Phytochemical identifier: IMPHY012103

Phytochemical name: Butyl benzoate

Synonymous chemical names:
butyl benzoate, n-butyl benzoate

External chemical identifiers:
CID:8698, ChEMBL:CHEMBL1868953, ChEBI:156070, ZINC:ZINC000001586768, FDASRS:1TGZ0D0O8I, SureChEMBL:SCHEMBL97514, MolPort-001-783-864

---

Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey:
XSIFPSYPOVKYCO-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6

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: Simple phenolic acids

NP-Likeness score: -0.32

---

Chemical structure download