Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:03 UTC |
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Update date | 2019-11-26 03:06:24 UTC |
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Primary ID | FDB012210 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl acrylate |
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Description | Flavouring ingredient
Although there are some reports claiming that ethyl acrylate is a carcinogen, major respected bodies regard the evidence of human carcinogenicity as weak and/or inconsistent. The International Agency for Research on Cancer stated, "Overall evaluation, Ethyl acrylate is possibly carcinogenic to humans (Group 2B)." The United States Environmental Protection Agency (EPA) states, "Human studies on occupational exposure to ethyl acrylate. have suggested a relationship between exposure to the chemical(s) and colorectal cancer, but the evidence is conflicting and inconclusive. In a study by the National Toxicology Program (NTP), increased incidences of squamous cell papillomas and carcinomas of the forestomach were observed in rats and mice exposed via gavage (experimentally placing the chemical in the stomach). However, the NTP recently determined that these data were not relevant to human carcinogenicity and removed ethyl acrylate from its list of carcinogens." (Occupational exposure generally involves exposure that occurs regularly, over an extended period of time.); Ethyl acrylate is an organic compound primarily used in the preparation of various polymers. It is a clear liquid with an acrid penetrating odor. The human nose is capable of detecting this odor at a thousand times lower concentration then is considered harmful if continuously exposed for some period of time. Ethyl acrylate is found in pineapple. |
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CAS Number | 140-88-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl acrylic acid | Generator | 2-Propenoic acid ethyl ester | HMDB | 2-Propenoic acid, ethyl ester | HMDB | 2-Propenoic acid, ethyl ester, homopolymer | HMDB | Acrylic acid ethyl ester | HMDB, MeSH | Acrylic acid, ethyl ester | HMDB | Acrylic acid, ethyl ester (inhibited) | HMDB | Aethylacrylat | HMDB | Akrylanem etylu | HMDB | Carboset 511 | HMDB | CH2=chcooc2h5 | HMDB | Ethoxycarbonylethylene | HMDB | Ethyl 2-propenoate | HMDB | Ethyl 2-propenoate, homopolymer | HMDB | Ethyl acrylate (inhibited) | HMDB | Ethyl acrylate homopolymer | HMDB | Ethyl acrylate polymer | HMDB | Ethyl acrylate, inhibited | HMDB | Ethyl ester OF 2-propenoic acid | HMDB | Ethyl propenoate | HMDB | Ethyl propenoate, inhibited | HMDB | Ethylacrylaat | HMDB | Ethylakrylat | HMDB | Ethylester kyseliny akrylove | HMDB | Etil acrilato | HMDB | Etilacrilatului | HMDB | Etilacrilatului(roumanian) | HMDB | FEMA 2418 | HMDB | Poly(acrylic acid, ethyl ester) | HMDB | Poly(ethyl acrylate) | HMDB | Polyethylacrylate | HMDB | Propenoic acid,ethyl ester (ethylacrylate) | HMDB | Ethyl 2E-propenoic acid | Generator | Ethyl acrylate | MeSH | 2-Propenoic Acid Ethyl Ester | biospider | Acrylate ethyl ester | Generator | CH2=CHCOOC2H5 | biospider | Ethyl acrylate, inhibited [UN1917] [Flammable liquid] | biospider | Ethyl ester of 2-propenoic acid | biospider | Etilacrilatului [romanian] | biospider |
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Predicted Properties | |
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Chemical Formula | C5H8O2 |
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IUPAC name | ethyl prop-2-enoate |
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InChI Identifier | InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 |
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InChI Key | JIGUQPWFLRLWPJ-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C=C |
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Average Molecular Weight | 100.1158 |
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Monoisotopic Molecular Weight | 100.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=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 | Acrylic acids and derivatives |
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Direct Parent | Acrylic acid esters |
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Alternative Parents | |
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Substituents | - Acrylic acid ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | Industrial application: Environmental role: Biological role: |
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Physico-Chemical Properties |
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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 | C 59.98%; H 8.05%; O 31.96% | DFC |
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Melting Point | Mp -71.2° | DFC |
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Boiling Point | Bp 99.8° | DFC |
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Experimental Water Solubility | 15 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 1.32 | 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 | d204 0.92 | DFC |
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Refractive Index | n20D 1.4068 | DFC |
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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) | splash10-0a4i-9000000000-200bb2f29d9c1c5820c7 | 2014-09-20 | View Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-8762b44567cd7afeb692 | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-25b2b71f04040f0959dd | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-9fb2ce6a8c6e827cca22 | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-96cab8193fbae26c0e12 | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-8762b44567cd7afeb692 | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-25b2b71f04040f0959dd | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-9fb2ce6a8c6e827cca22 | Spectrum | GC-MS | Ethyl acrylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-96cab8193fbae26c0e12 | Spectrum | Predicted GC-MS | Ethyl acrylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6r-9000000000-b44a167f27a11982ce88 | Spectrum | Predicted GC-MS | Ethyl acrylate, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-9000000000-b878ab9b418ac14be652 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-9000000000-75144951146aefa9cb6c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9000000000-e6c22ca53e8d3d79f0b3 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-6636b98068f5d8e94960 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-9000000000-e0f16a81ce309da5b9a7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-e973a9ae833442ead826 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-6900000000-afe7a2cd2b3f23523df8 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9200000000-b2987d0fef61f6de593e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-63a2abd18e012c3564b2 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-47264722dae793143c2b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9000000000-7bd873751816c51e989f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-55bfb6f6731ad493ad1d | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 8490 |
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ChEMBL ID | CHEMBL52084 |
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KEGG Compound ID | C19238 |
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Pubchem Compound ID | 8821 |
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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 | HMDB33978 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFS27-M:HFD00-U |
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EAFUS ID | 1147 |
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Dr. Duke ID | ETHYL-ACRYLATE |
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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 | rw1008231 |
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SuperScent ID | Not Available |
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Wikipedia ID | Ethyl_acrylate |
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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 | Descriptor | ID | Definition | Reference |
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allergenic | 50904 | A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | lachrymatory | | | DUKE |
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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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harsh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| plastic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| acrylate |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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