| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:15:29 UTC |
|---|
| Update date | 2019-11-26 03:19:54 UTC |
|---|
| Primary ID | FDB021115 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | 2,6-Dimethyl-7-octene-2,6-diol |
|---|
| Description | 2,6-Dimethyl-7-octene-2,6-diol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,6-Dimethyl-7-octene-2,6-diol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,6-dimethyl-7-octene-2,6-diol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-7-octene-2,6-diol. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C10H20O2 |
|---|
| IUPAC name | 2,6-dimethyloct-7-ene-2,6-diol |
|---|
| InChI Identifier | InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3 |
|---|
| InChI Key | SRPFYGUVQUDURC-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(C)(O)CCCC(C)(O)C=C |
|---|
| Average Molecular Weight | 172.268 |
|---|
| Monoisotopic Molecular Weight | 172.146329884 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Alcohols and polyols |
|---|
| Direct Parent | Tertiary alcohols |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tertiary alcohol
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| 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 |
|---|
| Predicted GC-MS | 3,7-Dimethyl-oct-1-ene-3,7-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-9200000000-7a23b22c6f0096149ec2 | Spectrum | | Predicted GC-MS | 3,7-Dimethyl-oct-1-ene-3,7-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fhl-6922000000-d9f01a6597bb6eda9ff7 | Spectrum | | Predicted GC-MS | 3,7-Dimethyl-oct-1-ene-3,7-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-1900000000-ef10878f4b96fb95ddb6 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-6900000000-7e7b114a6993a2e2db08 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00m0-9200000000-4df74a95b6d251bd0789 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-d7d15630d9d2e3034989 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-1900000000-66ae383cbf96bab87f6d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0l0i-8900000000-af3311662bfd2f613fc4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a7i-6900000000-5478c98f4b7b6878e6dc | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-9100000000-f287777ac4850ac4dd0e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001m-9000000000-6a02453bf7d2c24d7da1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-32a821d6dcec9c6d8f8f | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-1900000000-f57c9bb70e48c699eaea | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9000000000-e4e55ef36bed4534d199 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 107267 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 120154 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB41216 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | KLQ33-Q:NLB31-Y |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| 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 | |
|---|
