| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-20 14:56:29 UTC |
|---|
| Update Date | 2016-11-09 01:15:18 UTC |
|---|
| Accession Number | CHEM015990 |
|---|
| Identification |
|---|
| Common Name | Methacrylaldehyde |
|---|
| Class | Small Molecule |
|---|
| Description | Methacrolein, or methacrylaldehyde, is an unsaturated aldehyde. It is a clear, colorless, flammable liquid that is present in cigarettes when smoking. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2-Methylacrolein | HMDB | | Methacrylaldehyde | HMDB |
|
|---|
| Chemical Formula | C4H6O |
|---|
| Average Molecular Mass | 70.090 g/mol |
|---|
| Monoisotopic Mass | 70.042 g/mol |
|---|
| CAS Registry Number | 78-85-3 |
|---|
| IUPAC Name | 2-methylprop-2-enal |
|---|
| Traditional Name | methacrolein |
|---|
| SMILES | CC(=C)C=O |
|---|
| InChI Identifier | InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 |
|---|
| InChI Key | STNJBCKSHOAVAJ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbonyl compounds |
|---|
| Direct Parent | Enals |
|---|
| Alternative Parents | |
|---|
| Substituents | - Enal
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Aldehyde
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9000000000-e9fce90afc0d563bb754 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-b09f171e7339d27f8a14 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-5fec8f83e1aea1a55409 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9000000000-1aaf49c3682bc4feff10 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-66bbd6afc3250c768fa9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-9de313b3b845cb249c26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-9000000000-6d875ba145f8c281d422 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-1fe3e74f4451b5653b93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-11b89cb85a2481163c36 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gbc-9000000000-bc4b995c8394ef6a2917 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-2c321e49c0a9728673ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-7aa8a05bade372ff883d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-1104d40a7596119610cf | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0061874 |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Methacrolein |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 6562 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | | 1. Wikipedia: http://en.wikipedia.org/wiki/Methacrolein | | 2. Masato Kawakami, Naoki Andoh, Akira Iio, 'Process for producing methacrolein.' U.S. Patent US4039583, issued July, 1975.: http://www.google.ca/patents/US4039583 | | 3. James Leacock, 'Recovery of methacrolein.' U.S. Patent US4092132, issued August, 1976.: http://www.google.ca/patents/US4092132 | | 4. Teruhisa Sakamoto, Kazuhiko Sekizawa, Keiichi Kihara, 'Process for producing methacrolein.' U.S. Patent US4250339, issued January, 1980.: http://www.google.ca/patents/US4250339 | | 5. Atsushi Aoshima, Ryoichi Mitsui, Tatsuo Yamaguchi, 'Process for producing methacrolein.' U.S. Patent US4258217, issued May, 1974.: http://www.google.ca/patents/US4258217 | | 6. Wilfrid G. Shaw, Philip L. Kuch, Christos Paparizos, 'Methacrolein oxidation catalysts.' U.S. Patent US4301031, issued August, 1977.: http://www.google.ca/patents/US4301031 | | 7. Shuzo Nakamura, Hiroshi Ichihashi, Yoshihiko Nagaoka, Koichi Nagai, 'Production of methacrolein.' U.S. Patent US4306088, issued May, 1975.: http://www.google.ca/patents/US4306088 | | 8. Atsushi Aoshima, Ryoichi Mitsui, Hitoshi Nihei, 'Method for preparing methacrolein.' U.S. Patent US4354044, issued October, 1961.: http://www.google.ca/patents/US4354044 | | 9. Ikuya Matsuura, 'Method for preparing methacrolein.' U.S. Patent US5138100, issued October, 1968.: http://www.google.ca/patents/US5138100 |
|
|---|
