Summary

IMPPAT Phytochemical identifier: IMPHY016702

Phytochemical name: 4-Methylpentyl benzoate

Synonymous chemical names:
isohexyl benzoate

External chemical identifiers:
CID:227544, ZINC:ZINC000001562395, SureChEMBL:SCHEMBL14937504

---

Chemical structure information

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

InChI:
InChI=1S/C13H18O2/c1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3

InChIKey:
UUNAMHRNRUJYDO-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=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: 0.034

---

Chemical structure download