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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:45:06 UTC |
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Update Date | 2023-02-21 17:23:51 UTC |
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HMDB ID | HMDB0033977 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl acrylate |
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Description | Methyl acrylate 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). Based on a literature review a significant number of articles have been published on Methyl acrylate. |
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Structure | InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 |
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Synonyms | Value | Source |
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Methyl acrylic acid | Generator | 2-Propenoic acid, methyl ester | HMDB | Acrylate de methyle | HMDB | Acrylic acid methyl ester | HMDB | Acrylic acid, methyl ester | HMDB | CH2=chcooch3 | HMDB | Curithane 103 | HMDB | Methacrylate | HMDB | Methoxycarbonylethylene | HMDB | Methyl 2-propenoate | HMDB | Methyl acrylate, inhibited | HMDB | Methyl acrylate, monomer | HMDB | Methyl ester acrylic acid | HMDB | Methyl ester OF 2-propenoic acid | HMDB | Methyl prop-2-enoate | HMDB | Methyl propenate | HMDB | Methyl propenoate | HMDB | Methyl-acrylat | HMDB | Methylacrylaat | HMDB | Methylacrylate | HMDB | Methylester kyseliny akrylove | HMDB | Metilacrilato | HMDB |
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Chemical Formula | C4H6O2 |
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Average Molecular Weight | 86.0892 |
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Monoisotopic Molecular Weight | 86.036779436 |
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IUPAC Name | methyl prop-2-enoate |
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Traditional Name | methyl acrylate |
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CAS Registry Number | 96-33-3 |
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SMILES | COC(=O)C=C |
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InChI Identifier | InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 |
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InChI Key | BAPJBEWLBFYGME-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Methyl 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 76.5 °C | Not Available | Boiling Point | 80.00 to 81.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 49.4 mg/mL at 25 °C | Not Available | LogP | 0.80 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-369a2d051131a7bcebfb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a6r-9000000000-9c4b84fc68b2e0bb2cf1 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-e696fac186759df178cb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-0fb4f98d2839ab714433 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-369a2d051131a7bcebfb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a6r-9000000000-9c4b84fc68b2e0bb2cf1 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-e696fac186759df178cb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl acrylate EI-B (Non-derivatized) | splash10-0a4i-9000000000-0fb4f98d2839ab714433 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl acrylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-9000000000-0a04d802cc1d0d092145 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl acrylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl acrylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 10V, Positive-QTOF | splash10-0a4r-9000000000-26700fa0b0cc1ef9ac71 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 20V, Positive-QTOF | splash10-0a4r-9000000000-4f0b53883a3c63c0c1b0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 40V, Positive-QTOF | splash10-0a4i-9000000000-446fec7696b712731704 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 10V, Negative-QTOF | splash10-000i-9000000000-c135071c33d8587df532 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 20V, Negative-QTOF | splash10-0f79-9000000000-29f94e0224b9b8c6bb77 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 40V, Negative-QTOF | splash10-0udi-9000000000-9f73a5d9dfd71243115c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 10V, Positive-QTOF | splash10-0a4i-9000000000-dc6fd85c31b3cd18f34d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 20V, Positive-QTOF | splash10-0a4i-9000000000-34ca0a63fa24408e0c45 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 40V, Positive-QTOF | splash10-0a4i-9000000000-033b227f9b35c5d4424d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 10V, Negative-QTOF | splash10-000i-9000000000-1ae9a8c0ae40e9051036 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 20V, Negative-QTOF | splash10-0udi-9000000000-946ed9e33faea9a54041 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl acrylate 40V, Negative-QTOF | splash10-0aor-9000000000-cdaf5ee1e39a36ad6902 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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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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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB012209 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7022 |
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KEGG Compound ID | C19443 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Methyl acrylate |
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METLIN ID | Not Available |
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PubChem Compound | 7294 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1259551 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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General References | - Falletta E, Ridi F, Fratini E, Vannucci C, Canton P, Bianchi S, Castelvetro V, Baglioni P: A tri-block copolymer templated synthesis of gold nanostructures. J Colloid Interface Sci. 2011 May 1;357(1):88-94. doi: 10.1016/j.jcis.2010.12.074. Epub 2011 Jan 27. [PubMed:21334634 ]
- Dai X, He Y, Wei Y, Gong B: Preparation of hydrophilic polymer-grafted polystyrene beads for hydrophilic interaction chromatography via surface-initiated atom transfer radical polymerization. J Sep Sci. 2011 Nov;34(22):3115-22. doi: 10.1002/jssc.201100443. Epub 2011 Oct 4. [PubMed:21972137 ]
- Haron MJ, Tiansin M, Ibrahim NA, Kassim A, Wan Yunus WM, Talebi SM: Sorption of Pb(ll) by poly(hydroxamic acid) grafted oil palm empty fruit bunch. Water Sci Technol. 2011;63(8):1788-93. [PubMed:21866782 ]
- Graillot A, Bouyer D, Monge S, Robin JJ, Faur C: Removal of nickel ions from aqueous solution by low energy-consuming sorption process involving thermosensitive copolymers with phosphonic acid groups. J Hazard Mater. 2013 Jan 15;244-245:507-15. doi: 10.1016/j.jhazmat.2012.10.031. Epub 2012 Nov 6. [PubMed:23183346 ]
- Yao Y, Zhao L, Yang J, Yang J: Glucose-responsive vehicles containing phenylborate ester for controlled insulin release at neutral pH. Biomacromolecules. 2012 Jun 11;13(6):1837-44. doi: 10.1021/bm3003286. Epub 2012 May 11. [PubMed:22537190 ]
- Zhao H, Zheng C, Feng G, Zhao Y, Liang H, Wu H, Zhou G, Liang B, Wang Y, Xia X: Temperature-sensitive poly(N-isopropylacrylamide-co-butyl methylacrylate) nanogel as an embolic agent: distribution, durability of vascular occlusion, and inflammatory reactions in the renal artery of rabbits. AJNR Am J Neuroradiol. 2013 Jan;34(1):169-76. doi: 10.3174/ajnr.A3177. Epub 2012 Aug 2. [PubMed:22859278 ]
- Mukhatyar VJ, Salmeron-Sanchez M, Rudra S, Mukhopadaya S, Barker TH, Garcia AJ, Bellamkonda RV: Role of fibronectin in topographical guidance of neurite extension on electrospun fibers. Biomaterials. 2011 Jun;32(16):3958-68. doi: 10.1016/j.biomaterials.2011.02.015. Epub 2011 Mar 5. [PubMed:21377726 ]
- Zhao L, Xiang R, Ma R, Wang X, An Y, Shi L: Chiral conversion and memory of TPPS J-aggregates in complex micelles: PEG-b-PDMAEMA/TPPS. Langmuir. 2011 Sep 20;27(18):11554-9. doi: 10.1021/la201434r. Epub 2011 Aug 16. [PubMed:21846100 ]
- Cook C, Liron F, Guinchard X, Roulland E: Study of the total synthesis of (-)-exiguolide. J Org Chem. 2012 Aug 17;77(16):6728-42. doi: 10.1021/jo301066p. Epub 2012 Aug 9. [PubMed:22849583 ]
- Farrell RA, Kehagias N, Shaw MT, Reboud V, Zelsmann M, Holmes JD, Sotomayor Torres CM, Morris MA: Surface-directed dewetting of a block copolymer for fabricating highly uniform nanostructured microdroplets and concentric nanorings. ACS Nano. 2011 Feb 22;5(2):1073-85. doi: 10.1021/nn102720m. Epub 2011 Jan 12. [PubMed:21226483 ]
- Vieira P, Banora MY, Castagnone-Sereno P, Rosso MN, Engler G, de Almeida Engler J: An immunocytochemical procedure for protein localization in various nematode life stages combined with plant tissues using methylacrylate-embedded specimens. Phytopathology. 2012 Oct;102(10):990-6. doi: 10.1094/PHYTO-02-12-0031-R. [PubMed:22690851 ]
- Al-Issa SA: Synthesis of a new series of pyridine and fused pyridine derivatives. Molecules. 2012 Sep 11;17(9):10902-15. doi: 10.3390/molecules170910902. [PubMed:22968474 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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