Summary

IMPPAT Phytochemical identifier: IMPHY009762

Phytochemical name: Heptyl acetate

Synonymous chemical names:
heptyl acetate, heptylacetate

External chemical identifiers:
CID:8159, ChEMBL:CHEMBL2228455, ChEBI:165651, ZINC:ZINC000001672876, FDASRS:6551B78I5U, SureChEMBL:SCHEMBL36571, MolPort-001-789-805

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Chemical structure information

SMILES:
CCCCCCCOC(=O)C

InChI:
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

InChIKey:
ZCZSIDMEHXZRLG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)C

Functional groups:
COC(C)=O

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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: 0.678

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Chemical structure download