Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:01 UTC |
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Update date | 2018-05-28 22:20:06 UTC |
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Primary ID | FDB008308 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Acrylamide |
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Description | Acrylamide, also known as 2-propenamide or akrylamid, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Acrylamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make acrylamide a potential biomarker for the consumption of these foods. Acrylamide is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Acrylamide. |
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CAS Number | 79-06-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propenamide | ChEBI | Akrylamid | ChEBI | Ethylenecarboxamide | ChEBI | 2-Propeneamide | HMDB | Acrylagel | HMDB | Acrylic acid amide | HMDB | Acrylic amide | HMDB | Aerofloc 3453 | HMDB | American cyanamid kpam | HMDB | American cyanamid P-250 | HMDB | Amid kyseliny akrylove | HMDB | Amide propenoate | HMDB | Amide propenoic acid | HMDB | Aminogen pa | HMDB | amresco Acryl-40 | HMDB | bio-Gel P 2 | HMDB | BioGel P-100 | HMDB | Cyanamer P 250 | HMDB | Cyanamer P 35 | HMDB | Cytame 5 | HMDB | Dow et 597 | HMDB | Ethylene carboxamide | HMDB | Flokonit e | HMDB | Flygtol GB | HMDB | Gelamide 250 | HMDB | Himoloc SS 200 | HMDB | K-Pam | HMDB | Magnafloc R 292 | HMDB | Nacolyte 673 | HMDB | Optimum | HMDB | Polyacrylamide | HMDB | Polyacrylamide resin | HMDB | Polyacrylamide solution | HMDB | Polyhall 27 | HMDB | Polyhall 402 | HMDB | Polystolon | HMDB | Polystoron | HMDB | Porisutoron | HMDB | Praestol 2800 | HMDB | Prop-2-enamide | HMDB | Propenamide | HMDB | Propeneamide | HMDB | Propenoate | HMDB | Propenoic acid | HMDB | Propenoic acid amide | HMDB | Reten 420 | HMDB | Sanpoly a 520 | HMDB | Solvitose 433 | HMDB | Stipix ad | HMDB | Stokopol D 2624 | HMDB | Sumirez a 17 | HMDB | Sumirez a 27 | HMDB | Sumitex a 1 | HMDB | Superfloc 84 | HMDB | Superfloc 900 | HMDB | Sursolan P 5 | HMDB | Versicol W 11 | HMDB | Vinyl amide | HMDB | 2-Propenamide, 9CI | db_source | Acrylamide | db_source | Aminogen PA | HMDB | Amresco acryl-40 | HMDB | Bio-Acrylamide 50 | manual | Bio-gel P 2 | HMDB | Himoloc ss 200 | HMDB | K-pam | HMDB |
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Predicted Properties | |
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Chemical Formula | C3H5NO |
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IUPAC name | prop-2-enamide |
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InChI Identifier | InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) |
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InChI Key | HRPVXLWXLXDGHG-UHFFFAOYSA-N |
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Isomeric SMILES | NC(=O)C=C |
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Average Molecular Weight | 71.0779 |
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Monoisotopic Molecular Weight | 71.037113787 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboximidic acids and derivatives |
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Sub Class | Carboximidic acids |
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Direct Parent | Carboximidic acids |
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Alternative Parents | |
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Substituents | - Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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: |
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Role | Indirect biological 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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 50.69%; H 7.09%; N 19.71%; O 22.51% | DFC |
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Melting Point | Mp 85° | DFC |
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Boiling Point | Bp 192.6° | DFC |
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Experimental Water Solubility | 390 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | -0.67 | HANSCH,C ET AL. (1995) |
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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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GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-05dl-9000000000-7803f8bd1c25c6f33593 | Spectrum | GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-0fbc-9000000000-5172c72b521a27969d00 | Spectrum | GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-05dl-9000000000-1bf9b49a192db4be5718 | Spectrum | GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-05dl-9000000000-7803f8bd1c25c6f33593 | Spectrum | GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-0fbc-9000000000-5172c72b521a27969d00 | Spectrum | GC-MS | Acrylamide, non-derivatized, GC-MS Spectrum | splash10-05dl-9000000000-1bf9b49a192db4be5718 | Spectrum | Predicted GC-MS | Acrylamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9000000000-5bef29cbd40aff79956d | Spectrum | Predicted GC-MS | Acrylamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Acrylamide, non-derivatized, 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) | splash10-05fr-9000000000-7b30073e15256ba58af1 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0udi-9000000000-26ca703d558096e73e80 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0kfx-9000000000-da086ba0e1b4f10d534f | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (Unknown) , Positive | splash10-05dl-9000000000-2c812f3ba789fd949662 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-0fbc-9000000000-133d475aa82b7785e9d9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive | splash10-05dl-9000000000-1a51b235c01925474be9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-9abb65794a256ec349d9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-731632d5d897092e8793 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-7ae060a514404849e18b | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-9000000000-266bb2ee5e50895cafcd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-f050957a0d6ea8faffa9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9000000000-c07c1b77eefb52c831b3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-aeb4a4f6e2bfac854f78 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9dbeef50bde3f71563c7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-9000000000-a47b3ab799000bb0943f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-3f00472f65fff4471b25 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-f7af528f16b7b525e1d9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbc-9000000000-a4a3d985da910e7d55bd | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-824624715e96152c7f47 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-9000000000-9c5330c894f80f4d61fe | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | 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 | 6331 |
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ChEMBL ID | CHEMBL348107 |
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KEGG Compound ID | C01659 |
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Pubchem Compound ID | 6579 |
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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 | HMDB04296 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFS27-M:DFV27-B |
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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 | Not Available |
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Files |
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MSDS | show |
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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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