| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:44 UTC |
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| Update date | 2019-11-26 02:58:45 UTC |
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| Primary ID | FDB003270 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,1-Diethoxy-2-methylpropane |
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| Description | 1,1-diethoxy-2-methylpropane is a member of the class of compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-diethoxy-2-methylpropane is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-diethoxy-2-methylpropane can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 1,1-diethoxy-2-methylpropane a potential biomarker for the consumption of these food products. |
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| CAS Number | 1741-41-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H18O2 |
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| IUPAC name | 1,1-diethoxy-2-methylpropane |
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| InChI Identifier | InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3 |
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| InChI Key | KZDFOVZPOBSHDH-UHFFFAOYSA-N |
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| Isomeric SMILES | CCOC(OCC)C(C)C |
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| Average Molecular Weight | 146.2273 |
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| Monoisotopic Molecular Weight | 146.13067982 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Ethers |
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| Direct Parent | Acetals |
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| Alternative Parents | |
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| Substituents | - Acetal
- Hydrocarbon derivative
- 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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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-0umj-9200000000-9cf524b2a3cf1ca354dd | 2015-03-01 | View 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 | splash10-0002-1900000000-ba800b69cf4860104f8b | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6t-6900000000-6e7a72de4d9482528ad3 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-03e2d828cecd2364a410 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-419218051da370180de8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-5900000000-3d72d375f3da7233ee49 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dr-9100000000-cd3c884b3fb3c6784ac0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-9300000000-03a940a7c19d07dc0414 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-9400000000-366bb70b8efbaf25d7b5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-43c44c8321e5c8bb910d | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kk-9700000000-fe08d922c3ffac773d33 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-9000000000-8dfc28bd2474f9485ebe | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-48720b572e86205bc5e0 | 2021-10-21 | View Spectrum |
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| NMR | | Type | Description | | View |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental) | | Spectrum |
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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 | 519415 |
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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 | CVJ44-T:CVJ41-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 1,1-DIETHOXY-2-METHYLPROPANE |
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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 | — 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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