| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:32 UTC |
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| Update date | 2019-11-26 03:04:42 UTC |
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| Primary ID | FDB011231 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol |
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| Description | (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 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. Thus, (2XI,6XI)-7-methyl-3-methylene-1,2,6,7-octanetetrol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol. |
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| CAS Number | 217449-59-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H20O4 |
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| IUPAC name | 7-methyl-3-methylideneoctane-1,2,6,7-tetrol |
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| InChI Identifier | InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h8-9,11-14H,1,4-6H2,2-3H3 |
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| InChI Key | GGDOZDCNLKHEMH-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)(O)C(O)CCC(=C)C(O)CO |
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| Average Molecular Weight | 204.2634 |
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| Monoisotopic Molecular Weight | 204.136159128 |
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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
- 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 | (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a5l-9500000000-550a49a23169fb48a3f6 | Spectrum | | Predicted GC-MS | (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0059-6741900000-71108874e7f9e76a236b | Spectrum | | Predicted GC-MS | (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol, 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 | splash10-0a4r-1940000000-2e999dd9c78fb6084d05 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0170-4900000000-250a1030f76fb2e8d0b2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kdj-9400000000-f45fa908c60bf48cd5f6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0790000000-407de94b9df2c47dfeea | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uki-2920000000-c6a606afad9d496679a3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-9400000000-884ef40da61e89964a52 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0390000000-a62ded8210f610ac355e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052u-7910000000-fcd457d49297db8d70da | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-cf063713bcad4269360c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-2920000000-534c7c14657b12d85bee | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-9100000000-aeb206dcc6678f344477 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9000000000-e40ec79e7175e53d8f66 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 10260601 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 15382184 |
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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 | HMDB33217 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GHJ56-W:GHO11-E |
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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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