Record Information |
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Version | 2.0 |
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Creation Date | 2014-09-11 05:18:52 UTC |
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Update Date | 2014-12-24 20:26:58 UTC |
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Accession Number | T3D4843 |
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Identification |
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Common Name | (2E,4E)-2,4-Hexadienoic acid |
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Class | Small Molecule |
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Description | (2E,4E)-2,4-Hexadienoic acid is a preservative for many foodstuffs. Generally used as K salt or (less frequently) as Ca salt. (2E,4E)-2,4-Hexadienoic acid is an antimicrobial agent against a wide variety of microorganisms, especially yeasts and moulds. (2E,4E)-2,4-Hexadienoic acid is a preservative action more efficient in acidic foods. Typical usage levels 500-2000 ppm
(2E,4E)-2,4-Hexadienoic acid belongs to the family of Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond. |
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Compound Type | - Ester
- Food Additive
- Food Toxin
- Household Toxin
- Metabolite
- Organic Compound
- Preservative
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | (2-butenylidene)-Acetic acid | (2-Butenylidene)acetic acid | (2e,4e)-2,4-Hexadienoate | (2e,4e)-2,4-Hexadienoic acid | (2E,4E)-hexa-2,4-dienoic acid | (E,E)-1,3-Pentadiene-1-carboxylic acid | (E,E)-2,4-Hexadienoic acid | (e,e)-Sorbic acid | 1,3-Pentadiene-1-carboxylic acid | 2, 4-Hexadienoic acid potassium salt | 2,4-Hexadienoic acid | 2-Propenylacrylic acid | 2E,4E-Hexadienoic acid | Acidum sorbicum | alpha-trans-gamma-trans-Sorbic acid | alpha-trans-Laquo gammaRaquo -trans-sorbic acid | Crotylidene acetic acid | Crotylidene-Acetic acid | FEMA 3921 | Hexa-2,4-dienoic acid | Hexadienic acid | Hexadienoic acid | Hexadienoic acid, (e,e) | Hexadienoic acid1,3-pentadiene-1-carboxylic acid | Panosorb | Preservastat | Sorbic acid | Sorbic acid (NF) | Sorbic acid, potassium salt | Sorbistat | trans,trans-2,4-Hexadienoic acid | Trans,trans-sorbic acid | trans-trans-2,4-Hexadienoic acid |
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Chemical Formula | C6H8O2 |
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Average Molecular Mass | 112.127 g/mol |
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Monoisotopic Mass | 112.052 g/mol |
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CAS Registry Number | 110-44-1 |
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IUPAC Name | (2E,4E)-hexa-2,4-dienoic acid |
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Traditional Name | sorbic acid |
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SMILES | [H]\C(C)=C(\[H])/C(/[H])=C(\[H])C(O)=O |
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InChI Identifier | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ |
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InChI Key | InChIKey=WSWCOQWTEOXDQX-MQQKCMAXSA-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
- Unsaturated fatty acid
- Straight chain 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 | - Cytoplasm
- Extracellular
- Membrane
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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 | 134.5 °C | Boiling Point | Not Available | Solubility | 1.91 mg/mL at 30 °C | LogP | 1.33 |
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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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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9100000000-5613b88acb29c3469c89 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-9200000000-957aa1f63b275675dc73 | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - , negative | splash10-03di-2900000000-d4eb42b36810ed470695 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-9600000000-5c19197e14f2cfc99e02 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-9100000000-e177123e55a992422e1a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-b3dd13da1d673c99f853 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2900000000-8b6fa6fb8d8182477feb | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-9800000000-7a9de47828353460dce7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-3559005a9bdd1b4a889e | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-02td-9100000000-b3752b25f6984879cf22 | JSpectraViewer | MoNA |
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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 | HMDB29581 |
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PubChem Compound ID | 643460 |
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ChEMBL ID | CHEMBL250212 |
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ChemSpider ID | 558605 |
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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 | 38358 |
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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 | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D4843.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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