| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:50 UTC |
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| Update date | 2019-11-26 03:01:53 UTC |
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| Primary ID | FDB007903 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Neodecanoic acid |
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| Description | Neodecanoic acid, also known as neodecanoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Neodecanoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neodecanoic acid can be found in garden onion, which makes neodecanoic acid a potential biomarker for the consumption of this food product. Neodecanoic acid is a mixture of carboxylic acids with the common structural formula C10H20O2, a molecular weight of 172.26 g/mol, and the CAS number 26896-20-8. Components of the mixture are acids with the common property of a "trialkyl acetic acid" having three alkyl groups at carbon two, including: 2,2,3,5-Tetramethylhexanoic acid 2,4-Dimethyl-2-isopropylpentanoic acid 2,5-Dimethyl-2-ethylhexanoic acid 2,2-Dimethyloctanoic acid 2,2-Diethylhexanoic acid Neodecanoic acid is used primarily as an intermediate to make other chemical products. For example, metal salts of neodecanoic acid can be used in a variety of applications such as paint driers, polyvinylchloride stabilizers, or polymerization initiators. Ester derivatives of neodecanoic acid are used in surface coatings and cement additives. In its neutralized form, neodecanoic acid is used in metalworking fluids . |
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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 | C10H20O2 |
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| IUPAC name | 2-ethyl-2,5-dimethylhexanoic acid |
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| InChI Identifier | InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12) |
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| InChI Key | PKJSRUTWBDIWAR-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)(CCC(C)C)C(O)=O |
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| Average Molecular Weight | 172.2646 |
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| Monoisotopic Molecular Weight | 172.146329884 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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 acids and conjugates |
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| Direct Parent | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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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 | splash10-00di-1900000000-e365fa5c61bc77075faf | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0adi-9700000000-8395e480de205db46401 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9100000000-9d095fca4e4e5fdd240e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-f9b76131e8bba70a0bbb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00b9-1900000000-dd8a5af1d88ae3e4dc09 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-565bc0816e64d7ca4314 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-9500000000-a5d253cf94f09aa0bfa0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aba-9000000000-566f67f5decb44fae621 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-bb39cb32fcc62bf4c2e0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-32a821d6dcec9c6d8f8f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-1900000000-aaf97d9bbdd8b5ec1961 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9300000000-cf1081f79c4fe6f35ac8 | 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 | 33503 |
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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 | NEODECANOIC-ACID |
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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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