| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:58 UTC |
|---|
| Update date | 2019-11-26 02:59:36 UTC |
|---|
| Primary ID | FDB003823 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran |
|---|
| Description | 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, also known as anethofuran, is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran can be found in dill, which makes 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran a potential biomarker for the consumption of this food product. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran may be a unique S.cerevisiae (yeast) metabolite. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C10H16O |
|---|
| IUPAC name | 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
|---|
| InChI Identifier | InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 |
|---|
| InChI Key | KBPPPUZMFQKLNP-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC1COC2C=C(C)CCC12 |
|---|
| Average Molecular Weight | 152.237 |
|---|
| Monoisotopic Molecular Weight | 152.120115135 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzofurans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Benzofurans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzofuran
- Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9800000000-64759402bfd048e4c873 | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-f5078e03ef1ed661e2e6 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-4900000000-1608dc93ed9d542dd429 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9100000000-ebdcebf70a5096d91479 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-0ebc6168c5822135a3e3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1900000000-bb0b2ea30cc835a7ea1c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-6900000000-e059117877b55de365aa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1900000000-6b5cb4f56d515685fe91 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfv-9500000000-00eb3971593f2f1716ac | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-d938a8b7afe1aa507d68 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-de716f6f47c92c7e52f6 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fdn-1900000000-20a3f00fe5c922403365 | 2021-10-21 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | 3,6-DIMETHYL-2,3,4,5,8,9-HEXAHYDROBENZOFURAN |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| 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 | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| 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).
|
|---|
