Summary

IMPPAT Phytochemical identifier: IMPHY017234

Phytochemical name: Cyclohexyl butyrate

Synonymous chemical names:
cyclohexyl butanoate (standard)

External chemical identifiers:
CID:243783, ZINC:ZINC000001684870, FDASRS:FHH53Z3I16, SureChEMBL:SCHEMBL397795, MolPort-003-959-990

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Chemical structure information

SMILES:
CCCC(=O)OC1CCCCC1

InChI:
InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

InChIKey:
VZHUBBUZNIULNM-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCCC6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.566

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Chemical structure download