Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000539

Phytochemical name: 3-Octanone

Synonymous chemical names:
octan-3- one, ethyl n-amylketone, octan-3-one, 3-Octanone, (+)-octan-3-one, 3-octanone

External chemical identifiers:
CID:CID_246728, ChEMBL:CHEMBL2269087, ChEBI:CHEBI:80946, ZINC:ZINC000001690036, FDASRS:79173B4107, SureChEMBL:SCHEMBL5593, MolPort-001-769-802

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Chemical structure information

SMILES:
CCCCCC(=O)CC

InChI:
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

InChIKey:
RHLVCLIPMVJYKS-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)CC

Functional groups:
CC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP002578, MSBNK-Fac_Eng_Univ_Tokyo-JP007037

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.024

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Chemical structure download