Summary

IMPPAT Phytochemical identifier: IMPHY009346

Phytochemical name: Hexan-3-yl acetate

Synonymous chemical names:
3-hexyl-acetate

External chemical identifiers:
CID:12545759, SureChEMBL:SCHEMBL282321

---

Chemical structure information

SMILES:
CCCC(OC(=O)C)CC

InChI:
InChI=1S/C8H16O2/c1-4-6-8(5-2)10-7(3)9/h8H,4-6H2,1-3H3

InChIKey:
RTIAQOLKVLAEAU-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C)))CC

Functional groups:
COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.631

---

Chemical structure download