Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:45 UTC |
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Update date | 2018-05-28 18:41:40 UTC |
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Primary ID | FDB000887 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cinnamyl alcohol |
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Description | Flavouring ingredient. Cinnamyl alcohol is found in many foods, some of which are papaya, kumquat, german camomile, and common mushroom. |
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CAS Number | 104-54-1 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Phenyl-2-propen-1-ol | ChEBI | Styrylcarbinol | ChEBI | Zimtalcohol | ChEBI | 1-Phenyl-1-propen-3-ol | HMDB | 3-Phenyl-2-propene-1-ol | HMDB | 3-Phenyl-2-propenol | HMDB | 3-Phenylallyl alcohol | HMDB | 3-Phenylprop-2-en-1-ol | HMDB | Cinnamic alcohol | HMDB | Cinnamyl alcohol, 8ci | HMDB | FEMA 2294 | HMDB | gamma-Phenylallyl alcohol | HMDB | Phenyl-2-propen-1-ol | HMDB | Phenyl-2-propenol | HMDB | Phenylallyl alcohol | HMDB | Styrone | HMDB | Styryl alcohol | HMDB | Cinnamyl alcohol, (e)-isomer | HMDB | Cinnamyl alcohol, titanium (4+) salt | HMDB | (Z)-3-Phenyl-2-propen-1-ol | ChEBI | Cinnamyl alcohol, 8CI | db_source | Z-Cinnamyl alcohol | ChEBI |
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Predicted Properties | |
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Chemical Formula | C9H10O |
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IUPAC name | 3-phenylprop-2-en-1-ol |
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InChI Identifier | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 |
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InChI Key | OOCCDEMITAIZTP-UHFFFAOYSA-N |
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Isomeric SMILES | OCC=CC1=CC=CC=C1 |
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Average Molecular Weight | 134.1751 |
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Monoisotopic Molecular Weight | 134.073164942 |
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Classification |
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Description | belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamyl alcohols |
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Sub Class | Not Available |
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Direct Parent | Cinnamyl alcohols |
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Alternative Parents | |
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Substituents | - Cinnamyl alcohol
- Styrene
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 80.56%; H 7.51%; O 11.92% | DFC |
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Melting Point | 33 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 1.95 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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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 | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uyl-4900000000-f5041423af8993736d98 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-010c-9500000000-c3c6821e801767306100 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-0900000000-d61d9fd352f7bed6ae4e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-f7dabd1250954bcefeba | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-8900000000-8482f1c6f481aa95c81c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-aee2c26cbb0d652aec2f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-1731b8b6e8d3c392931a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gdl-6900000000-ec41da5c5b1a22a7f9dc | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-0900000000-d61d9fd352f7bed6ae4e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-f7dabd1250954bcefeba | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-8900000000-8482f1c6f481aa95c81c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-aee2c26cbb0d652aec2f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-1731b8b6e8d3c392931a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gdl-6900000000-ec41da5c5b1a22a7f9dc | View in MoNA |
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External Links |
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ChemSpider ID | 4444146 |
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ChEMBL ID | CHEMBL118958 |
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KEGG Compound ID | C02394 |
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Pubchem Compound ID | 5280511 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17177 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29697 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLR24-Y:BLR24-Y |
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EAFUS ID | 652 |
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Dr. Duke ID | CINNAMIC-ALCOHOL|CINNAMYL-ALCOHOL |
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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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Flavornet ID | 104-54-1 |
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GoodScent ID | rw1003291 |
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SuperScent ID | 5315892 |
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Wikipedia ID | Not Available |
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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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oil |
- 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
| hyacinth |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- 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.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cinnamic |
- 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).
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