Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 21:05:59 UTC |
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Update date | 2019-11-26 03:22:09 UTC |
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Primary ID | FDB031132 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | propanoate |
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Description | Propionic acid, also known as propionate or ethanecarboxylic acid, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Thus, propionic acid is considered to be a fatty acid lipid molecule. Propionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Propionic acid can be found in a number of food items such as celery stalks, burbot, sapodilla, and dock, which makes propionic acid a potential biomarker for the consumption of these food products. Propionic acid can be found primarily in most biofluids, including feces, saliva, blood, and urine, as well as throughout most human tissues. Propionic acid exists in all living species, ranging from bacteria to humans. In humans, propionic acid is involved in a couple of metabolic pathways, which include propanoate metabolism and vitamin K metabolism. Propionic acid is also involved in few metabolic disorders, which include malonic aciduria, malonyl-coa decarboxylase deficiency, and methylmalonic aciduria due to cobalamin-related disorders. Moreover, propionic acid is found to be associated with propionic acidemia. Propionic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
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CAS Number | 79-09-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Acide propanoique | ChEBI | Acide propionique | ChEBI | Carboxyethane | ChEBI | CH3-CH2-COOH | ChEBI | Ethanecarboxylic acid | ChEBI | Ethylformic acid | ChEBI | Metacetonic acid | ChEBI | Methylacetic acid | ChEBI | PA | ChEBI | Propanoic acid | ChEBI | Propioic acid | ChEBI | Propionsaeure | ChEBI | Propoic acid | ChEBI | Pseudoacetic acid | ChEBI | Propionate | Kegg | Ethanecarboxylate | Generator | Ethylformate | Generator | Metacetonate | Generator | Methylacetate | Generator | Propanoate | Generator | Propioate | Generator | Propoate | Generator | Pseudoacetate | Generator | Adofeed | HMDB | Antischim b | HMDB | Luprosil | HMDB | MonoProp | HMDB | Propanate | HMDB | Propcorn | HMDB | Propkorn | HMDB | Prozoin | HMDB | Toxi-check | HMDB | Propionic acid, zinc salt | HMDB | Potassium propionate | HMDB | Chromium propionate | HMDB | Lithium propanoate | HMDB | Zinc propionate | HMDB |
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Predicted Properties | |
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Chemical Formula | C3H6O2 |
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IUPAC name | propanoic acid |
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InChI Identifier | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) |
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InChI Key | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(O)=O |
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Average Molecular Weight | 74.0785 |
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Monoisotopic Molecular Weight | 74.036779436 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acids |
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Direct Parent | Carboxylic acids |
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Alternative Parents | |
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Substituents | - Monocarboxylic acid or derivatives
- Carboxylic acid
- 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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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Environmental role: Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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) | splash10-00b9-9000000000-0bb3297c4159bed2316e | 2014-09-20 | View Spectrum | GC-MS | Propanoic acid, non-derivatized, GC-MS Spectrum | splash10-004i-9000000000-51f674be972a6c17185b | Spectrum | GC-MS | Propanoic acid, non-derivatized, GC-MS Spectrum | splash10-004i-9000000000-691dcd080b30c9898350 | Spectrum | GC-MS | Propanoic acid, non-derivatized, GC-MS Spectrum | splash10-004i-9000000000-51f674be972a6c17185b | Spectrum | GC-MS | Propanoic acid, non-derivatized, GC-MS Spectrum | splash10-004i-9000000000-691dcd080b30c9898350 | Spectrum | Predicted GC-MS | Propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9000000000-abf322c73e6badb078bf | Spectrum | Predicted GC-MS | Propanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-9100000000-cbfe9e32208652e70047 | Spectrum | Predicted GC-MS | Propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Propanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-004i-9000000000-1af60fc458a7f351a9b0 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-004i-9000000000-aa6e765fc867ac8be641 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0006-9000000000-27e0b790e192d1304449 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-004i-9000000000-51f674be972a6c17185b | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-004i-9000000000-90d9e0181596093a2f85 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-00di-9000000000-bdd7baa3d1bda886fb77 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-00di-9000000000-e73379c8765802cf3228 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-00di-9000000000-d6832c04c8b2ca0fdfa3 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-00di-9000000000-d0c93844dbfaed791bb0 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-bdd7baa3d1bda886fb77 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-e73379c8765802cf3228 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-d6832c04c8b2ca0fdfa3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-d0c93844dbfaed791bb0 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-47364fadf00a5a2b7e93 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9000000000-76fad523c005a6510264 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9000000000-a1c0234da57ff32c6e12 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-47364fadf00a5a2b7e93 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9000000000-76fad523c005a6510264 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9000000000-a1c0234da57ff32c6e12 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-db59da781a70634d2526 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-9000000000-bea4ff21e6ab6c664412 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-782832f8f5ab85f2ef4f | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-db59da781a70634d2526 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-9000000000-bea4ff21e6ab6c664412 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-782832f8f5ab85f2ef4f | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 125 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, 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 | Not Available |
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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 | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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pungent |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| rancid |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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 | |
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