| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:30 UTC |
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| Update date | 2019-11-26 03:15:42 UTC |
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| Primary ID | FDB018096 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 6-Methyl-2-methylene-6-octene-1,3,8-triol |
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| Description | 6-Methyl-2-methylene-6-octene-1,3,8-triol 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. Based on a literature review a small amount of articles have been published on 6-Methyl-2-methylene-6-octene-1,3,8-triol. |
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| CAS Number | 139051-31-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H18O3 |
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| IUPAC name | (6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol |
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| InChI Identifier | InChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5- |
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| InChI Key | KSMRZTSAPKWVGY-YVMONPNESA-N |
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| Isomeric SMILES | C\C(CCC(O)C(=C)CO)=C\CO |
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| Average Molecular Weight | 186.2481 |
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| Monoisotopic Molecular Weight | 186.125594442 |
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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
- Secondary alcohol
- Polyol
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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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 | 6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-066r-9400000000-f6413cf659ade41f7fdc | Spectrum | | Predicted GC-MS | 6-Methyl-2-methylene-6-octene-1,3,8-triol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002r-6349000000-67ab4cff2424bdab7f69 | Spectrum | | Predicted GC-MS | 6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-0gb9-0900000000-f6a3034f0cdd9df06703 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-1009-6900000000-21d8b11c3ffbd09420a9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9i-9200000000-de022257ac63e8eff7aa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-93943874724ab1a71e01 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-2900000000-750840426339b4a75e95 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-9500000000-c635dc101000bc6d7ff3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001a-9700000000-5c265372330db335c70e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0532-9100000000-2a2a473625d26d64856a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nf-9000000000-d8fdf48cdc98614f3d05 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0900000000-86ece625090ac31fdfab | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-3900000000-0958847db0e4deb39759 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-9000000000-40bc814823902c846574 | 2021-09-22 | 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 | HMDB38692 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LFN36-Z:LFN36-Z |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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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| 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 | |
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