Record Information |
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Version | 2.0 |
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Creation Date | 2014-09-11 05:23:15 UTC |
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Update Date | 2014-12-24 20:27:00 UTC |
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Accession Number | T3D4938 |
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Identification |
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Common Name | 2-Ethylhexanoic acid |
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Class | Small Molecule |
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Description | 2-Ethylhexanoic acid is found in fruits. 2-Ethylhexanoic acid is found in grapes
2-Ethylhexanoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain. |
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Compound Type | - Food Toxin
- Metabolite
- Natural Compound
- Organic Compound
- Plant Toxin
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Chemical Structure | |
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Synonyms | Synonym | (+/-)-2-ETHYLHEXANOIC ACID | 2-Butylbutanoic acid | 2-Ethyl hexanoic acid | 2-Ethyl-1-hexanoic acid | 2-Ethyl-hexoic acid | 2-Ethyl-Hexonic acid | 2-Ethylcaproic acid | 2-Ethylcapronic acid | 2-Ethylhexanoate | 2-Ethylhexoic acid | 3-Heptanecarboxylic acid | alpha-Ethylcaproic acid | alpha-Ethylhexanoic acid | Butylethylacetic acid |
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Chemical Formula | C8H16O2 |
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Average Molecular Mass | 144.211 g/mol |
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Monoisotopic Mass | 144.115 g/mol |
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CAS Registry Number | 149-57-5 |
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IUPAC Name | 2-ethylhexanoic acid |
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Traditional Name | 2-ethylhexanoic acid |
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SMILES | CCCCC(CC)C(O)=O |
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InChI Identifier | InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
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InChI Key | InChIKey=OBETXYAYXDNJHR-UHFFFAOYNA-N |
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Chemical Taxonomy |
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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
- 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 | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | 2 mg/mL at 20 °C | LogP | 2.64 |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - GC-MS (1 TMS) | splash10-0fb9-3920000000-7e7fbb23d9bdc5a56044 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0079-9000000000-ad0258cbd5d18520beb9 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9300000000-2e3084f5a49e5800b8de | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-05i9-9200000000-e7de4220461eedb062f6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-3900000000-66559dd7e31088c2bff8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-9400000000-2df69b4ff55243bf2d73 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-238efca128749a9ad743 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-4900000000-01f3d55a8d9b84636f29 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-9400000000-dec78c38085ece33408f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9100000000-1e624a8a74aa0be27fb5 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-059i-9000000000-8e486671e74560231b2a | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31230 |
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PubChem Compound ID | 8697 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 8373 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | 744024 |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | Not Available |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | 2-Ethylhexanoic_acid |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D4938.pdf |
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General References | - Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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