| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:44 UTC |
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| Update date | 2019-11-26 03:13:58 UTC |
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| Primary ID | FDB016935 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (2xi,4xi)-2,4-Dimethyl-1-hexanol |
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| Description | (2xi,4xi)-2,4-Dimethyl-1-hexanol 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,4XI)-2,4-dimethyl-1-hexanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (2xi,4xi)-2,4-Dimethyl-1-hexanol. |
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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 | C8H18O |
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| IUPAC name | 2,4-dimethylhexan-1-ol |
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| InChI Identifier | InChI=1S/C8H18O/c1-4-7(2)5-8(3)6-9/h7-9H,4-6H2,1-3H3 |
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| InChI Key | GDRBQWCGBCJTLB-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)CC(C)CO |
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| Average Molecular Weight | 130.2279 |
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| Monoisotopic Molecular Weight | 130.135765198 |
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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
- 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: Biological location: Source: |
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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,4xi)-2,4-Dimethyl-1-hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9100000000-25d0201e40731a55f612 | Spectrum | | Predicted GC-MS | (2xi,4xi)-2,4-Dimethyl-1-hexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fg9-9600000000-48c628e2db3d4f71fdf8 | Spectrum | | Predicted GC-MS | (2xi,4xi)-2,4-Dimethyl-1-hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | (2xi,4xi)-2,4-Dimethyl-1-hexanol, 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 | splash10-01q9-2900000000-47a5191fd95a4aa8dfe3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-7900000000-206b69f7753d9154a5e7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-ab706fa98d65ee874e67 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-1312f95c1b8c679659d2 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-3900000000-6fb02d1c852dfed1af39 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5a-9000000000-14c20875ba71869a1e29 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-a70000c05dcbb05d787e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-2900000000-cf0033cda2f35e5a7703 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-9000000000-4e4b6c179bae4f2e5bca | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-9100000000-c5931bfaffdc3592eae5 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-fd768d9f17a9832ad6e0 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-f7b2e7e2e7c74417bf93 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 14241226 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 14753148 |
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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 | HMDB37791 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NFN32-R:KVH00-D |
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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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