Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:14 UTC |
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Update date | 2019-11-26 03:07:04 UTC |
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Primary ID | FDB012558 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Furanmethanol |
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Description | 2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Furanmethanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Furanmethanol is a sweet, alcoholic, and bitter tasting compound. 2-Furanmethanol has been detected, but not quantified in, several different foods, such as coffee and coffee products, cocoa and cocoa products, tortilla chips, arabica coffee, and sesames. This could make 2-furanmethanol a potential biomarker for the consumption of these foods. |
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CAS Number | 98-00-0 |
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Structure | |
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Synonyms | Synonym | Source |
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(2-Furyl)methanol | ChEBI | 2-Furancarbinol | ChEBI | 2-Furane-methanol | ChEBI | 2-Furanylmethanol | ChEBI | 2-Furfuryl alcohol | ChEBI | 2-Furylcarbinol | ChEBI | 2-Furylmethanol | ChEBI | 2-Hydroxymethylfuran | ChEBI | 2-Hydroxymethylfurane | ChEBI | 5-Hydroxymethylfuran | ChEBI | alpha-Furylcarbinol | ChEBI | Furan-2-yl-methanol | ChEBI | Furfural alcohol | ChEBI | Furfuranol | ChEBI | Furylcarbinol | ChEBI | a-Furylcarbinol | Generator | Α-furylcarbinol | Generator | (2-Furyl)-methanol | HMDB | (2-FURYL)-methanol (furfurylalcohol) | HMDB | 2-(Hydroxymethyl)furan | HMDB | 2-Furane-methanol (furfurol) | HMDB | 2-Furanemethanol | HMDB | 2-Furanmethanol (furfuryl alcohol) | HMDB | 2-Furanmethanol, homopolymer | HMDB | 2-Furfurylalkohol | HMDB | 2-Furylmethanol (acd/name 4.0) | HMDB | alpha -Furfuryl alcohol | HMDB | alpha -Furylcarbinol | HMDB | alpha-Furfuryl alcohol | HMDB | FEMA 2491 | HMDB | Furan-2-methanol | HMDB | Furan-2-ylmethanol | HMDB | Furanmethanol | HMDB | Furfuralcohol | HMDB | Furfurol | HMDB | Furfuryl alcohol (furfurol) | HMDB | Furfuryl alcohol, 8ci | HMDB | Furfurylcarb | HMDB | Furyl alcohol | HMDB | Qo furfuryl alcohol | HMDB | 2-Furanmethanol | ChEBI | (2-FURYL)-METHANOL (FURFURYLALCOHOL) | biospider | α-furfuryl alcohol | biospider | α-furylcarbinol | biospider | 2-furanemethanol | biospider | 2-hydroxymethylfurane | biospider | 5-Hydroxymethylfuranal | biospider | furan-2-methanol | biospider | Furfuryl alcohol | biospider | Furfuryl alcohol [UN2874] [Poison] | biospider | Furfuryl alcohol, 8CI | db_source | Furylcarbinol (van) | biospider | Methanol, (2-furyl)- | biospider | α-furylcarbinol | Generator |
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Predicted Properties | |
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Chemical Formula | C5H6O2 |
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IUPAC name | (furan-2-yl)methanol |
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InChI Identifier | InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
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InChI Key | XPFVYQJUAUNWIW-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1=CC=CO1 |
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Average Molecular Weight | 98.0999 |
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Monoisotopic Molecular Weight | 98.036779436 |
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Classification |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 61.22%; H 6.16%; O 32.62% | DFC |
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Melting Point | -14.6 oC | |
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Boiling Point | Bp10 68-69° | DFC |
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Experimental Water Solubility | 1000 mg/mL at 25 oC | MCKILLIP,WJ & SHERMAN,E (1978) |
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Experimental logP | 0.28 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa 9.55 | DFC |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d234 1.13 | DFC |
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Refractive Index | n23D 1.4852 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0f6w-9000000000-b50557cdec16d857ea5c | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-fc71fe7245665e4e9c66 | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-0005-9000000000-988efdbadbf9a5d447f9 | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-0005-9000000000-2210e7bfe012e42016ac | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-fc71fe7245665e4e9c66 | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-0005-9000000000-988efdbadbf9a5d447f9 | Spectrum | GC-MS | 2-Furanmethanol, non-derivatized, GC-MS Spectrum | splash10-0005-9000000000-2210e7bfe012e42016ac | Spectrum | Predicted GC-MS | 2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001j-9000000000-09522422889589cf112d | Spectrum | Predicted GC-MS | 2-Furanmethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00e9-9200000000-c0c10bd6a2c24136df55 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-966358558eaae668e88a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-da21b5d4988f03bdeacd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-1191f3f203a409ee81bc | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-a61ce09c0b719f0f10e0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9000000000-4782bcb08b95aa3d3151 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-9b5f8df859f92b7bd1c2 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 7083 |
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ChEMBL ID | CHEMBL308187 |
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KEGG Compound ID | C20441 |
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Pubchem Compound ID | 7361 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB13742 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX61-X:HHX61-X |
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EAFUS ID | 1417 |
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Dr. Duke ID | FURFURYL-ALCOHOL|FUFURYL-ALCOHOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029456 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 98-00-0 |
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GoodScent ID | rw1013391 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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burnt |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| alcoholic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| chemical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| musty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| caramel |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bread |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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