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. flavouring agent A food additive that is used to added improve the taste or odour of a food. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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