Identification |
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YMDB ID | YMDB01784 |
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Name | Sorbic acid |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | (2E,4E)-2,4-Hexadienoic acid, also known as (e,e)-sa or (e,e)-2,4-hexadienoate, 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. Based on a literature review a significant number of articles have been published on (2E,4E)-2,4-Hexadienoic acid. |
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Structure | |
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Synonyms | - (2-Butenylidene)acetic acid
- (2E,4E)-2,4-Hexadienoic acid
- (E,E)-1,3-pentadiene-1-carboxylic acid
- (E,E)-2,4-hexadienoic acid
- (E,E)-SA
- (E,E)-Sorbic acid
- 1,3-Pentadiene-1-carboxylic acid
- 2-Propenylacrylic acid
- 2, 4-Hexadienoic acid potassium salt
- 2,4-Hexadienoic acid
- 2,4-Hexadienoic acid, potassium salt
- Acetic acid, (2-butenylidene)-
- Acetic acid, crotylidene-
- alpha-trans-gamma-trans-sorbic acid
- Crotylidene acetic acid
- Hexa-2,4-dienoic acid
- Hexadienic acid
- Hexadienoic acid
- Hexadienoic acid, (E,E)
- Hexadienoic acid1,3-pentadiene-1-carboxylic acid
- Kyselina 1,3-pentadien-1-karboxylova
- Kyselina sorbova
- Panosorb
- Parasorbic acid
- Potassium sorbate
- Preservastat
- SA
- Sorbic acid (NF)
- Sorbic acid, (E,E)-
- Sorbic acid, potassium salt (VAN)
- Sorbistat
- Sorbistat-K
- trans,trans-2,4-Hexadienoic acid
- trans,trans-SA
- trans,trans-Sorbic acid
- (e,e)-1,3-Pentadiene-1-carboxylate
- (e,e)-2,4-Hexadienoate
- (e,e)-Sorbate
- 1,3-Pentadiene-1-carboxylate
- a-trans-g-trans-Sorbate
- a-trans-g-trans-Sorbic acid
- alpha-trans-gamma-trans-Sorbate
- Α-trans-γ-trans-sorbate
- Α-trans-γ-trans-sorbic acid
- trans,trans-2,4-Hexadienoate
- trans,trans-Sorbate
- (2E,4E)-2,4-Hexadienoate
- Sorbate
- (2-Butenylidene)-acetic acid
- (2E,4E)-Hexa-2,4-dienoic acid
- 2E,4E-Hexadienoic acid
- Acidum sorbicum
- alpha-trans-laquo gammaraquo -trans-Sorbic acid
- Crotylidene-acetic acid
- FEMA 3921
- Sorbic acid, potassium salt
- trans-trans-2,4-Hexadienoic acid
- Acid, sorbic
- Sorbate, sodium
- Sorbate, potassium
- Acid, propenylacrylic
- Sodium sorbate
- Acid, hexadienoic
- Propenylacrylic acid
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CAS number | 110-44-1 |
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Weight | Average: 112.1265 Monoisotopic: 112.0524295 |
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InChI Key | WSWCOQWTEOXDQX-MQQKCMAXSA-N |
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InChI | 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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IUPAC Name | (2E,4E)-hexa-2,4-dienoic acid |
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Traditional IUPAC Name | sorbic acid |
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Chemical Formula | C6H8O2 |
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SMILES | C\C=C\C=C\C(O)=O |
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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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Physical Properties |
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State | Solid |
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Charge | 0 |
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Melting point | 134.5 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | 1.91 mg/mL at 30 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | LogP | 1.33 [HANSCH,C ET AL. (1995)] | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | Not Available |
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Organoleptic Properties | |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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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 | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - , negative | splash10-03di-2900000000-d4eb42b36810ed470695 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-90f3f65a34c78dcb95a8 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-014i-9300000000-bbc83c452662b533cec8 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-03xr-9600000000-f23c4245a6970fb64472 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-9000000000-1e001225ce94335a0e97 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-72552301942533b9fb16 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9200000000-fc6379b9c479651e5a33 | 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 | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9200000000-69ae4e13265083f8056f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-9000000000-4910ce8a1bf6201d8f33 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02t9-9000000000-ebd7dafdaddabfebcfc1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-9000000000-7b8c42c0ddf1f0caf73e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-9000000000-f84d19a529970cfc2eb9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9000000000-17f72b81834cd44b3277 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-02td-9100000000-b3752b25f6984879cf22 | JSpectraViewer | MoNA | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | Not Available |
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Synthesis Reference: | Not Available |
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External Links: | |
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