| Common Name |
2,3,5-Trimethylfuran
| Description |
2,3,5-Trimethylfuran is found in coffee and coffee products. 2,3,5-Trimethylfuran is organoleptic compound occurring in coffee aroma2,3,5-trimethylfuran 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 HMDB29721 (2,3,5-Trimethylfuran)
| Synonyms |
| Value |
Source |
2,3,5-Trimethyl-furanHMDB
| Chemical Formlia |
C7H10O
| Average Molecliar Weight |
110.1537
| Monoisotopic Molecliar Weight |
110.073164942
| IUPAC Name |
2,3,5-trimethylfuran
| Traditional Name |
2,3,5-trimethylfuran
| CAS Registry Number |
10504-04-8
| SMILES |
CC1=CC(C)=C(C)O1
| InChI Identifier |
InChI=1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3
| InChI Key |
NJXZFRUNHWKHEC-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Heteroaromatic compounds
| Sub Class |
Not Available
| Direct Parent |
Heteroaromatic compounds
| Alternative Parents |
Furans
Oxacyclic compounds
Organooxygen compounds
Hydrocarbon derivatives
| Substituents |
Heteroaromatic compound
Furan
Oxacycle
Hydrocarbon derivative
Organooxygen compound
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 |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| 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 Solubility2.38 mg/mLALOGPS
logP2.62ALOGPS
logP2.03ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.91 m3·mol-1ChemAxon
Polarizability13.14 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 |
Membrane
| 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 |
FDB000915
| KNApSAcK ID |
Not Available
| Chemspider ID |
451830
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29721
| Metagene Link |
HMDB29721
| METLIN ID |
Not Available
| PubChem Compound |
517859
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Digitoxin
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: 22969972