2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione (CHEBI:169246)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione

ChEBI ID	CHEBI:169246

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C14H20O4

Net Charge

Average Mass

252.310

Monoisotopic Mass

252.13616

InChI

InChI=1S/C14H20O4/c1-6-7-8(15)9-10(16)13(2,3)12(18)14(4,5)11(9)17/h9H,6-7H2,1-5H3

InChIKey

OGXHJIPDGPTYKY-UHFFFAOYSA-N

SMILES

O=C1C(C(=O)C(C(=O)C1(C)C)C(=O)CCC)(C)C

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

ChEBI Ontology
Outgoing	2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione (CHEBI:169246) is a monoterpenoid (CHEBI:25409)

IUPAC Name

6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione