| Common Name |
3-Acetyl-2,5-dimethylfuran
| Description |
3-Acetyl-2,5-dimethylfuran is a flavouring ingredient3-acetyl-2,5-dimethylfuran belongs to the family of Furans. These are compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29563 (3-Acetyl-2,5-dimethylfuran)
| Synonyms |
| Value |
Source |
1-(2,5-Dimethyl-3-furanyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-furanyl)ethanoneHMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9ciHMDB
1-(2,5-Dimethyl-3-furyl)ethan-1-oneHMDB
1-(2,5-Dimethyl-3-furyl)ethanoneHMDB
2,5-Dimethyl-3-acetylfuranHMDB
2,5-Dimethyl-3-furyl methyl ketoneHMDB
2,5-Dimethyl-3-furyl methyl ketone, 8ciHMDB
3-Acetyl-2,5-dimethyl furanHMDB
3-Acetyl-2-5-dimethylfuranHMDB
FEMA 3391HMDB
Furan, 3-acetyl-2,5-dimethylHMDB
Ketone, 2,5-dimethyl-3-furyl methylHMDB
| Chemical Formlia |
C8H10O2
| Average Molecliar Weight |
138.1638
| Monoisotopic Molecliar Weight |
138.068079564
| IUPAC Name |
1-(2,5-dimethylfuran-3-yl)ethan-1-one
| Traditional Name |
1-(2,5-dimethylfuran-3-yl)ethanone
| CAS Registry Number |
10599-70-9
| SMILES |
CC(=O)C1=C(C)OC(C)=C1
| InChI Identifier |
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
| InChI Key |
KBSVBCHYXYXDAG-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R, where R = aryl group and R=alkyl group.
| Kingdom |
Organic compounds
| Super Class |
Organooxygen compounds
| Class |
Carbonyl compounds
| Sub Class |
Ketones
| Direct Parent |
Aryl alkyl ketones
| Alternative Parents |
Heteroaromatic compounds
Furans
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility3.41 mg/mLALOGPS
logP1.26ALOGPS
logP1.07ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.43ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.27 m3·mol-1ChemAxon
Polarizability15.17 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000718
| KNApSAcK ID |
Not Available
| Chemspider ID |
55447
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29563
| Metagene Link |
HMDB29563
| METLIN ID |
Not Available
| PubChem Compound |
61527
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: NSC 601980
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 23575632
