Summary

IMPPAT Phytochemical identifier: IMPHY002934

Phytochemical name: 2-Heptanol, benzoate

Synonymous chemical names:
2-heptyl benzoate, 2-heptyl-benzoate

External chemical identifiers:
CID:243678, SureChEMBL:SCHEMBL6546118

---

Chemical structure information

SMILES:
CCCCCC(OC(=O)c1ccccc1)C

InChI:
InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3

InChIKey:
WMGISUKBJZWCDP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: Simple phenolic acids

NP-Likeness score: 0.242

---

Chemical structure download