3-acetyl-2,5-dimethylfuran (CHEBI:167367)

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CHEBI:167367 - 3-acetyl-2,5-dimethylfuran

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ChEBI ID	CHEBI:167367
ChEBI Name	3-acetyl-2,5-dimethylfuran
Stars
Definition	A member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively.
Last Modified	18 June 2021
Submitter	MetaboLights
Downloads	Molfile

Formula	C8H10O2
Net Charge	0
Average Mass	138.166
Monoisotopic Mass	138.06808
SMILES	CC(=O)c1cc(C)oc1C
InChI	InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey	KBSVBCHYXYXDAG-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Arabidopsis thaliana (ncbitaxon:3702)	-	PubMed (23845065)

Roles Classification

Chemical Role:	flavouring agent A food additive that is used to added improve the taste or odour of a food.
Biological Roles:	mutagen An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. flavouring agent A food additive that is used to added improve the taste or odour of a food.
Application:	flavouring agent A food additive that is used to added improve the taste or odour of a food.

ChEBI Ontology

Outgoing Relation(s)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) has role flavouring agent (CHEBI:35617)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) has role mutagen (CHEBI:25435)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) has role plant metabolite (CHEBI:76924)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) is a aromatic ketone (CHEBI:76224)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) is a furans (CHEBI:24129)
	3-acetyl-2,5-dimethylfuran (CHEBI:167367) is a methyl ketone (CHEBI:51867)

IUPAC Name
1-(2,5-dimethylfuran-3-yl)ethanone

Synonyms	Source
1-(2,5-dimethyl-3-furanyl)ethanone	ChemIDplus
1-(2,5-dimethyl-3-furyl)ethan-1-one	NIST Chemistry WebBook
1-(2,5-dimethyl-3-furyl)ethanone	NIST Chemistry WebBook
1-(2,5-dimethylfuran-3-yl)ethan-1-one	IUPAC
2,5-dimethyl-3-acetylfuran	ChemIDplus
2,5-dimethyl-3-furyl methyl ketone	ChemIDplus

Manual Xrefs	Databases
55447	ChemSpider
FDB000718	FooDB
HMDB0029563	HMDB

Registry Numbers	Sources
Reaxys:112094	Reaxys
CAS:10599-70-9	ChemIDplus
CAS:10599-70-9	NIST Chemistry WebBook

Citations