| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:39 UTC |
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| Update date | 2019-11-26 03:01:41 UTC |
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| Primary ID | FDB007525 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 3,7-Dimethyl-octa-1,7-dien-3,6-diol |
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| Description | 3,7-dimethyl-octa-1,7-dien-3,6-diol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 3,7-dimethyl-octa-1,7-dien-3,6-diol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,7-dimethyl-octa-1,7-dien-3,6-diol can be found in common grape, which makes 3,7-dimethyl-octa-1,7-dien-3,6-diol a potential biomarker for the consumption of this food product. 3,7-dimethyl-octa-1,7-dien-3,6-diol may be a unique S.cerevisiae (yeast) metabolite. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H18O2 |
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| IUPAC name | 2,6-dimethylocta-1,7-diene-3,6-diol |
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| InChI Identifier | InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3 |
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| InChI Key | HZHJGFRDKJPQPV-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=C)C(O)CCC(C)(O)C=C |
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| Average Molecular Weight | 170.252 |
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| Monoisotopic Molecular Weight | 170.13067982 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Tertiary alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | 2,6-Dimethylocta-1,7-diene-3,6-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9100000000-f34c40ce162105da199e | 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 | splash10-0uk9-1900000000-34198ee1849f3ec9c778 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fe0-9700000000-4d49d6c7e15c5c3d4014 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01c0-9100000000-92c2d87e433a83ad0ca2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-c8bbc46915a48c12f4ed | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-2900000000-5352612fb4b8d2998f41 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9200000000-47427db0c795d115e7b1 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-9300000000-0b0c485f9590486837c6 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-9000000000-107e254a37ededa6e343 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ru-9100000000-4b07e631947cfd7dd62e | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-5e301c811164cb711fbc | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-9700000000-beee7bfc09d19f1a10b4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gir-9000000000-b45f1687fe0e217e969f | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 548927 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 3,7-DIMETHYL-OCTA-1,7-DIEN-3,6-DIOL |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00010290 |
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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 | Not Available |
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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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| 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 | Not Available |
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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 | — 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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