Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:17 UTC |
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Update date | 2015-07-20 22:26:42 UTC |
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Primary ID | FDB008859 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methoxy-4-propylphenol |
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Description | 2-Methoxy-4-propylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-Methoxy-4-propylphenol is a sweet, allspice, and anise tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-propylphenol. |
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CAS Number | 2785-87-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(4-Hydroxy-3-methoxyphenyl)propane | HMDB | 1-(4-Hydroxy-3-methoxyphenyl)propane | HMDB | 1-Propyl-3-methoxy-4-hydroxybenzene | HMDB | 2-Methoxy-4-(1-propyl)phenol | HMDB | 2-Methoxy-4-N-propylphenol | HMDB | 2-Methoxy-4-propyl-phenol | HMDB | 2-Methoxy-4-propylphenol (P-propylguaiacol) | HMDB | 2-Methoxy-4-propylphenol, 9ci | HMDB | 4-Hydroxy-3-methoxypropylbenzene | HMDB | 4-Propyl-2-methoxyphenol | HMDB | 4-Propyl-2-methoxyphenol (4-propylguaiacol) | HMDB | 4-Propyl-guaiacol | HMDB | 4-Propyl-O-methoxyphenol | HMDB | 4-Propylguaiacol | HMDB | 5-Propyl-O-hydroxyanisole | HMDB | Cerulignol | HMDB | Coerulignol | HMDB | Dihydroeugenol | HMDB | Eugenol dihydro | HMDB | Guaiacylpropane | HMDB | P-N-Propylguaiacol | HMDB | P-Propylguaiacol | HMDB | Phenol, 4-propyl, 2-methoxy | HMDB | Propylguaiacol | HMDB | 2-Methoxy-4-n-propylphenol | biospider | 2-Methoxy-4-propylphenol (p-propylguaiacol) | biospider | 2-Methoxy-4-propylphenol, 9CI | db_source | FEMA 3598 | db_source | Guaiacol, 4-propyl- | biospider | P-n-propylguaiacol | biospider | P-propylguaiacol | biospider | Phenol, 2-methoxy-4-propyl- | biospider | Propylguaiacol, p- | biospider |
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Predicted Properties | Not Available |
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Chemical Formula | C10H14O2 |
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IUPAC name | |
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InChI Identifier | InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3 |
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InChI Key | PXIKRTCSSLJURC-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 166.217 |
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Monoisotopic Molecular Weight | 166.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenylpropane
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: |
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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 72.26%; H 8.49%; O 19.25% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.7 80-82° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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 | n25D 1.5200 | 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) | splash10-000i-7900000000-972dcdcdab5502fe481a | 2014-09-20 | View Spectrum | Predicted GC-MS | 2-Methoxy-4-propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f9i-2900000000-51ab1f04188439c1f663 | Spectrum | Predicted GC-MS | 2-Methoxy-4-propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8690000000-12ed44035d829a9f7ff4 | Spectrum | Predicted GC-MS | 2-Methoxy-4-propylphenol, 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 | splash10-014i-0900000000-646bc22bdc72fdc8df59 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-60aaf34920a151b1ce53 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9200000000-bb7502bb9a8701783095 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-397c386607b8c61e83b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-a72a438f24be53c7f640 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mn-4900000000-c92b92d205fe2182af19 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-349584a3f625d5b5807f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-93843d8e2b9d8bf8ec66 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06dl-9600000000-470288177a1f018791d9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-516a0ffed3b219171b90 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016v-5900000000-b4131d503f35ea146386 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-005c-9100000000-0fc7a6cb0cf0bac4a906 | 2021-09-22 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 16763 |
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ChEMBL ID | CHEMBL3186884 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 17739 |
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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 | HMDB32135 |
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CRC / DFC (Dictionary of Food Compounds) ID | DZP17-E:DZP18-F |
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EAFUS ID | 2220 |
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Dr. Duke ID | Not Available |
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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 | 2785-87-7 |
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GoodScent ID | rw1017131 |
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SuperScent ID | 17739 |
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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 | Not Available |
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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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phenol |
- 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
| clove |
- 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.
| anise |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| balsam |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| pepper |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fishy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| soapy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sharp |
- 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.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| phenolic |
- 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.
| allspice |
- 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 | Not Available |
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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 | |
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