Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:31 UTC |
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Update date | 2019-11-26 02:57:59 UTC |
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Primary ID | FDB002796 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | cis-Anethole |
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Description | Anethole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anethole is a sweet, anise, and balsam tasting compound. Anethole is found, on average, in the highest concentration within a few different foods, such as anises (Pimpinella anisum), star anises (Illicium verum), and fennels (Foeniculum vulgare) and in a lower concentration in tarragons (Artemisia dracunculus), dills (Anethum graveolens), and corianders (Coriandrum sativum). Anethole has also been detected, but not quantified in, several different foods, such as herbs and spices, common oreganos (Origanum vulgare), sweet bays (Laurus nobilis), rosemaries (Rosmarinus officinalis), and ceylon cinnamons (Cinnamomum verum). This could make anethole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Anethole. |
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CAS Number | 4180-23-8 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Methoxy-4-[(1Z)-prop-1-en-1-yl]benzene | ChEBI | (e)-1-(4-Methoxyphenyl)propene | HMDB | (e)-1-Methoxy-4-(1-propenyl)benzene | HMDB | (e)-1-P-Methoxyphenylpropene | HMDB | (e)-Anethol | HMDB | (e)-Anethole | HMDB | (e)-P-Propenylanisole | HMDB | 1-(4-Methoxyphenyl)-1(3)-propene | HMDB | 1-(Methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene | HMDB | 1-(P-Methoxyphenyl)-propene | HMDB | 1-Methoxy-4-((1E)-1-propenyl)benzene | HMDB | 1-Methoxy-4-(1-propenyl)-(e)-benzene | HMDB | 1-Methoxy-4-(1-propenyl)benzene, 9ci | HMDB | 1-Methoxy-4-(1E)-1-propen-1-yl-benzene | HMDB | 1-Methoxy-4-(1E)-1-propenyl-benzene | HMDB | 1-Methoxy-4-(propen-1-yl)-benzene | HMDB | 1-Methoxy-4-(propenyl)-benzene | HMDB | 1-Methoxy-4-propenylbenzene | HMDB | 1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene | HMDB | 4-Methoxy-1-propenylbenzene | HMDB | 4-Methoxypropenylbenzene | HMDB | 4-Propenylanisole | HMDB | Anethole, usan | HMDB | Anise camphor | HMDB | Anisole, P-propenyl-, (e)- (8ci) | HMDB | Anistearoptene | HMDB | e-Anethole | HMDB | FEMA 2086 | HMDB | Isoestragole | HMDB | Methoxy-4-propenylbenzene | HMDB | P-Anethole | HMDB | P-Propenyl-trans-anisole | HMDB | P-Propenylanisole, 8ci | HMDB | P-Propenylphenyl methyl ether | HMDB | trans-1-(4-Methoxyphenyl)-1-propene | HMDB | trans-1-(P-Methoxyphenyl)-1-propene | HMDB | trans-1-(P-Methoxyphenyl)propene | HMDB | trans-1-Methoxy-4-(1-propenyl)benzene | HMDB | trans-1-P-Anisylpropene | HMDB | trans-4-(1-Propenyl)anisole | HMDB | trans-Anethole | HMDB | trans-Anise camphor | HMDB | trans-P-Anethole | HMDB | trans-P-Methoxy-beta-methylstyrene | HMDB | trans-P-Propenylanisole | HMDB | (z-)-anethole | biospider | (z)-anethol | biospider | (z)-anethole | biospider | 1-Methoxy-4-(1e)-1-propen-1-yl-benzene | HMDB | 1-Methoxy-4-(1e)-1-propenyl-benzene | HMDB | Anisole, p-propenyl-, cis- | biospider | Benzene, 1-methoxy-4-(1-propenyl)-, (Z)- | biospider | Benzene, 1-methoxy-4-(1-propenyl)-, (Z)- (9CI) | biospider | Cis-anethol | biospider | cis-Anethole | db_source | Cis-p-anethole | biospider | Cis-p-propenylanisole | biospider | ghl.PD_Mitscher_leg0.374 | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O |
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IUPAC name | 1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene |
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InChI Identifier | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- |
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InChI Key | RUVINXPYWBROJD-ARJAWSKDSA-N |
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Isomeric SMILES | COC1=CC=C(\C=C/C)C=C1 |
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Average Molecular Weight | 148.2017 |
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Monoisotopic Molecular Weight | 148.088815006 |
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Classification |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Styrene
- Anisole
- 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 | |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Bp2.5 63-65° | 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 | d204 0.99 | DFC |
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Refractive Index | n20D 1.5550 | 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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Predicted GC-MS | Anethole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000t-2900000000-0665985a70ac9c27eb53 | Spectrum | Predicted GC-MS | Anethole, 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 | splash10-0002-0900000000-436711faeb648ff2a2d5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2900000000-7d9dfbe23492f9be6a29 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-9600000000-582716ef7e52a802bbc1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-e66c5cd440af8e6d0c88 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-709cb24546c67c386dde | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3900000000-ecda3d7970e587876f66 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-c2f74e33d816bec66aa0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-5aa2093882ee9ccdc886 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-3900000000-03b30da0f9adb9d580ff | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-d856cd34f2f6f83def66 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-2900000000-b32a050861e7a927efa5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-e059cbeab65dc16bd3b4 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 1266027 |
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ChEMBL ID | CHEMBL1468832 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 1549040 |
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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 | HMDB30837 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBT07-B:CNR16-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | CIS-ANETHOLE |
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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 | rw1501611 |
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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 | 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 | Descriptor | ID | Definition | Reference |
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toxic | 52209 | A role played by the molecular entity or part thereof which causes the development of a pathological process. | 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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anise |
- 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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