Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:10:09 UTC |
---|
Update date | 2020-09-17 15:35:07 UTC |
---|
Primary ID | FDB012392 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 1-Methoxy-4-(2-propenyl)benzene |
---|
Description | Estragole or 1-Methoxy-4-(2-propenyl) benzene, also known as methylchavicol, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Its chemical structure consists of a benzene ring substituted with a methoxy group and an allyl group. It is a colorless liquid, although impure samples can appear yellow. Estragole is a sweet, alcohol, and anise tasting compound. It is used in the preparation of fragrances. Estragole has also been found as a component of various trees and plants, including turpentine (pine oil), anise, fennel, bay, tarragon, and basil. It has also been found in lower concentrations in star anises, hyssops, and tarragons. Estragole has also been detected, but not quantified, in several different foods, such as ceylon cinnamons, dills, sweet bay, gingers, and pepper (spice). |
---|
CAS Number | 140-67-0 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C10H12O |
---|
IUPAC name | 1-methoxy-4-(prop-2-en-1-yl)benzene |
---|
InChI Identifier | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 |
---|
InChI Key | ZFMSMUAANRJZFM-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC1=CC=C(CC=C)C=C1 |
---|
Average Molecular Weight | 148.2017 |
---|
Monoisotopic Molecular Weight | 148.088815006 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Anisoles |
---|
Direct Parent | Anisoles |
---|
Alternative Parents | |
---|
Substituents | - Phenoxy compound
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-0002-6900000000-67d45b594760b36935df | 2015-03-01 | View Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-6900000000-8e0b04a96054353ba4d2 | Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-5900000000-926e28a4944e333f20a8 | Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-3900000000-fcf899888322560675f8 | Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-6900000000-8e0b04a96054353ba4d2 | Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-5900000000-926e28a4944e333f20a8 | Spectrum | GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-3900000000-fcf899888322560675f8 | Spectrum | Predicted GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05cs-3900000000-15f67266c369bb73d449 | Spectrum | Predicted GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-Methoxy-4-(2-propenyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-03di-9300000000-ed4cfbbd9e08d2cee0ad | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0002-0900000000-3765ce70f44412b9c202 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-014i-0900000000-e86d0a9f461d702ad87d | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-6115b055d0ac87df694e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2900000000-8be4c2f5dd1b59c563a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uyl-9800000000-da4984de313826c7d325 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-590e344336c3b35d9738 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-85e1e245e010ba27ce2a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3900000000-c9c3734a65e1844d7276 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dj-1900000000-3370bab5911072db0adf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dm-5900000000-2c944ec1b9ce38d95a4e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-23d4baf27aa3941828a2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-c2f74e33d816bec66aa0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-7512c83d9a8de7a2b2bb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-2900000000-fe719bda7b98ff0571f7 | 2021-09-24 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum |
|
---|
External Links |
---|
ChemSpider ID | 13850247 |
---|
ChEMBL ID | CHEMBL470671 |
---|
KEGG Compound ID | C10452 |
---|
Pubchem Compound ID | 8815 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | 649 |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB34121 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HGQ74-N:HGS47-R |
---|
EAFUS ID | 1117 |
---|
Dr. Duke ID | CHAVICOL-METHYL-ETHER|METHYL-CHAVICOL|ESTRAGOLE |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00002740 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | 140-67-0 |
---|
GoodScent ID | rw1013251 |
---|
SuperScent ID | 8815 |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
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. — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
|
---|