| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:21 UTC |
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| Update date | 2019-11-26 03:00:10 UTC |
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| Primary ID | FDB004695 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2,6-Dimethylocta-cis-2,7-diene-1,6-diol |
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| Description | 2,6-dimethylocta-cis-2,7-diene-1,6-diol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. 2,6-dimethylocta-cis-2,7-diene-1,6-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6-dimethylocta-cis-2,7-diene-1,6-diol can be found in papaya, which makes 2,6-dimethylocta-cis-2,7-diene-1,6-diol a potential biomarker for the consumption of this food product. |
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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 | (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol |
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| InChI Identifier | InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- |
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| InChI Key | NSMIMJYEKVSYMT-TWGQIWQCSA-N |
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| Isomeric SMILES | [H]OC\C(C)=C/CCC(C)(O[H])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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Monoterpenoids |
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| Direct Parent | Acyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic monoterpenoid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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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 | Not Available | |
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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 | Not Available | |
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| Refractive Index | Not Available | |
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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-cis-2,7-diene-1,6-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0g3c-9200000000-d0357a65c329fd0e657a | 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-fbec4bc7f37fb339dd6f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-8900000000-64907bf286d3eb52bf39 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9100000000-6ac0671fb6f272fe55a8 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-c912c14b4e6c2aebea13 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-1900000000-bada202deddb87e761e3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0609-9500000000-9037add03874b04e7c0b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ls-9200000000-0ca6939d3a29f53bb4dd | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-2517b5de9861c13d447a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00pl-9000000000-bbe00c04a6d9739f9039 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-e5fc112e9b69c0696e8b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gi0-3900000000-287ec52990085c63da8f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uka-9200000000-e488d87bbb2819a1f650 | 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 | Not Available |
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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 | 2,6-DIMETHYL-OCTA-CIS-2,7-DIENE-1,6-DIOL |
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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 | 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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| 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 | 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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