Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:01 UTC |
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Update date | 2020-02-24 19:10:52 UTC |
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Primary ID | FDB008312 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Allyl alcohol |
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Description | Present in garlic (Allium sativum)
Allyl alcohol is an organic compound with the structural formula CH2=CHCH2OH. Like many alcohols, it is a water soluble, colourless liquid, but it is more toxic than typical small alcohols. Allyl alcohol is used as a raw material for the production of glycerol, but is used as a precursor to many specialized compounds. Allyl alcohol is the smallest representative of the allylic alcohols. Allyl alcohol is found in many foods, some of which are jute, common pea, sago palm, and sapodilla. |
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CAS Number | 107-18-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propen-1-ol | ChEBI | 2-Propenol | ChEBI | 2-Propenyl alcohol | ChEBI | 3-Hydroxypropene | ChEBI | Vinyl carbinol | ChEBI | Vinylcarbinol | ChEBI | Allylic alcohol | MeSH | 1-Propen-3-ol | MeSH | Allyl alcohol | db_source |
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Predicted Properties | |
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Chemical Formula | C3H6O |
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IUPAC name | prop-2-en-1-ol |
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InChI Identifier | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 |
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InChI Key | XXROGKLTLUQVRX-UHFFFAOYSA-N |
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Isomeric SMILES | OCC=C |
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Average Molecular Weight | 58.0791 |
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Monoisotopic Molecular Weight | 58.041864814 |
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Classification |
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Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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Process | Naturally occurring process: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 62.04%; H 10.41%; O 27.55% | DFC |
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Melting Point | Mp -129° | DFC |
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Boiling Point | Bp 96-97° | DFC |
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Experimental Water Solubility | 1000 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 0.17 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa 15.5 (25°) | 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 | d20 0.85 | DFC |
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Refractive Index | n20D 1.4135 | 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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GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a7i-9000000000-dace94bd535c06f6ec98 | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-50896c7e8c3df69a58ba | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-cdac996ba92e437d2490 | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-4d05af9aa9115ca820bc | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a7i-9000000000-dace94bd535c06f6ec98 | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-50896c7e8c3df69a58ba | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-cdac996ba92e437d2490 | Spectrum | GC-MS | Allyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-4d05af9aa9115ca820bc | Spectrum | Predicted GC-MS | Allyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004l-9000000000-caa5e12d8d5b9ab86923 | Spectrum | Predicted GC-MS | Allyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-010c-9100000000-ecbfcc5a916a8428e906 | Spectrum | Predicted GC-MS | Allyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Allyl alcohol, 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 | splash10-052f-9000000000-d33afd9dd5fc6b1fe0f5 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-eb35f930c93caf54828a | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-f58ecf2a4824052ae670 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-f3d29465922c7f74b18d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-e8a39758d1ee3b0b04b0 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-5b60b5977efc6f678ee0 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-6e3379842f4da69e8e2b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-6e3379842f4da69e8e2b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-9000000000-0d2051de66c31cfe38ba | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-5a0f73206eec5978645d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-5a0f73206eec5978645d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-63bc8cdc1323a90f3d5c | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13872989 |
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ChEMBL ID | CHEMBL234926 |
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KEGG Compound ID | C02001 |
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Pubchem Compound ID | 7858 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16605 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31652 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFW01-U:DFW01-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALLYL-ALCOHOL|2-PROPEN-1-OL |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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GoodScent ID | rw1038671 |
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SuperScent ID | Not Available |
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Wikipedia ID | Allyl_alcohol |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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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 | |
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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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pungent |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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).
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