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 a sweet, alcoholic, and bitter tasting compound. 2-Furanmethanol is found, on average, in the highest concentration within beer. 2-Furanmethanol has also been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), coffee and coffee products, white mustards (Sinapis alba), herbal tea, and arabica coffees (Coffea arabica). This could make 2-furanmethanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Furanmethanol. |
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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-Furanmethanol | ChEBI | (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-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 | Qo furfuryl alcohol | 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 | 2015-03-01 | View 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 | Predicted GC-MS | 2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-da21b5d4988f03bdeacd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-1191f3f203a409ee81bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-a61ce09c0b719f0f10e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9000000000-4782bcb08b95aa3d3151 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-9b5f8df859f92b7bd1c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-2f8d37cedb8a4a2a3100 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-5e065cfc47ae622d5e44 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fr5-9000000000-c4a9056fb5b34d85c939 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-008a-9000000000-edf002618fdb040bda75 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-9000000000-bf02b74b3df3f66b22d1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udu-9000000000-8d67080664edda1d784f | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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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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