Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:33:17 UTC |
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Update Date | 2016-11-09 01:09:16 UTC |
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Accession Number | CHEM004044 |
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Identification |
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Common Name | Isobutyraldehyde |
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Class | Small Molecule |
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Description | A member of the class of propanals that is propanal substituted by a methyl group at position 2. |
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Contaminant Sources | - Clean Air Act Chemicals
- EAFUS Chemicals
- FooDB Chemicals
- HMDB Contaminants - Feces
- HPV EPA Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-Methylpropionaldehyde | ChEBI | alpha-Methylpropionaldehyde | ChEBI | Isobutanal | ChEBI | Isobutylaldehyde | ChEBI | Isobutyric aldehyde | ChEBI | a-Methylpropionaldehyde | Generator | Α-methylpropionaldehyde | Generator | 2-Methyl-1-propanal | HMDB | 2-METHYL-propanal | HMDB | 2-Methyl-propionaldehyde | HMDB | alpha -Methylpropionaldehyde | HMDB | Butyric iso aldehyde | HMDB | FEMA 2220 | HMDB | iso-Butyraldehyde | HMDB | iso-C3H7CHO | HMDB | Isobutaldehyde | HMDB | Isobutyl aldehy de | HMDB | Isobutyl aldehyde | HMDB | Isobutyral | HMDB | Isobutyraldehyd | HMDB | Isobutyraldehyde | HMDB | Isobutyryl aldehyde | HMDB | Isopropyl aldehyde | HMDB | Isopropyl formaldehyde | HMDB | Isopropylaldehyde | HMDB | Isopropylformaldehyde | HMDB | Methyl propanal | HMDB | Methylpropanal | HMDB | so-Butyl aldehyde | HMDB | Valine aldehyde | HMDB | 2-Methylpropanal | ChEBI |
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Chemical Formula | C4H8O |
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Average Molecular Mass | 72.106 g/mol |
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Monoisotopic Mass | 72.058 g/mol |
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CAS Registry Number | 78-84-2 |
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IUPAC Name | 2-methylpropanal |
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Traditional Name | isobutyraldehyde |
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SMILES | CC(C)C=O |
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InChI Identifier | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 |
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InChI Key | AMIMRNSIRUDHCM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Short-chain aldehydes |
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Alternative Parents | |
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Substituents | - Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-0006-9000000000-dc3ff3769744ad1ee9d0 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B | splash10-002f-9000000000-987cd15323d99af9f551 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-1fed4d315b146112b21e | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B | splash10-002f-9000000000-987cd15323d99af9f551 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-1fed4d315b146112b21e | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-58d96802e35b00bb3438 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-935757dca5822bf99c59 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-70f55b8222bfdf58adb0 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-def551c4e49daf8d790b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-db936d35c1e102f7ca97 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-342576c8a51a5b054f42 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-63d5fc7a9f901fbe55c2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-a74f47a36c87271fae62 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-1473b269db466f1a2bf2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-77e5dcf17bd83eca2c67 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-53cc0c445db79b43e5ff | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-e6db48dafcc5dffdf942 | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-cb6baf74480a5a4ab1ed | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0031243 |
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FooDB ID | FDB003271 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00050473 |
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BiGG ID | Not Available |
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BioCyc ID | CPD-7000 |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Isobutyraldehyde |
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Chemspider ID | 6313 |
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ChEBI ID | 48943 |
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PubChem Compound ID | 6561 |
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Kegg Compound ID | C03219 |
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YMDB ID | YMDB00482 |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22731523 | 2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22974724 | 3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24397404 | 4. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. | 5. Li J, Fu N, Li X, Luo S, Cheng JP: Chiral primary-tertiary diamine-Bronsted acid salt catalyzed syn-selective cross-aldol reaction of aldehydes. J Org Chem. 2010 Jul 2;75(13):4501-7. doi: 10.1021/jo100976e. | 6. Nugent TC, Bibi A, Sadiq A, Shoaib M, Umar MN, Tehrani FN: Chiral picolylamines for Michael and aldol reactions: probing substrate boundaries. Org Biomol Chem. 2012 Dec 14;10(46):9287-94. doi: 10.1039/c2ob26382c. Epub 2012 Oct 29. | 7. Liu LL, Li HX, Wan LM, Ren ZG, Wang HF, Lang JP: A Mn(III)-superoxo complex of a zwitterionic calix[4]arene with an unprecedented linear end-on Mn(III)-O2 arrangement and good catalytic performance for alkene epoxidation. Chem Commun (Camb). 2011 Oct 21;47(39):11146-8. doi: 10.1039/c1cc14262c. Epub 2011 Sep 2. | 8. Fowler P, Smith K, Young J, Jeffrey L, Kirkland D, Pfuhler S, Carmichael P: Reduction of misleading ("false") positive results in mammalian cell genotoxicity assays. I. Choice of cell type. Mutat Res. 2012 Feb 18;742(1-2):11-25. doi: 10.1016/j.mrgentox.2011.10.014. Epub 2011 Nov 26. | 9. Choi JH, Park DR, Park S, Song IK: Nanostructured H(3+x)PW(12-x)NbxO40 (x = 0-3) Keggin heteropolyacid catalysts. J Nanosci Nanotechnol. 2011 Sep;11(9):7870-5. | 10. Rodriguez GM, Atsumi S: Isobutyraldehyde production from Escherichia coli by removing aldehyde reductase activity. Microb Cell Fact. 2012 Jun 25;11:90. doi: 10.1186/1475-2859-11-90. | 11. de Azevedo LC, Reis MM, Pereira GE, da Rocha GO, Silva LA, de Andrade JB: A liquid chromatographic method optimization for the assessment of low and high molar mass carbonyl compounds in wines. J Sep Sci. 2009 Oct;32(20):3432-40. doi: 10.1002/jssc.200900281. | 12. Tada M, Muratsugu S, Kinoshita M, Sasaki T, Iwasawa Y: Alternative selective oxidation pathways for aldehyde oxidation and alkene epoxidation on a SiO2-supported Ru-monomer complex catalyst. J Am Chem Soc. 2010 Jan 20;132(2):713-24. doi: 10.1021/ja9079513. | 13. Choi JH, Park DR, Park S, Song IK: Scanning tunneling microscopy study of nano-structured polyatom-substituted H4PW11M1O40 Keggin and H7P2W17M1O62 (M = Nb, Ta) Wells-Dawson heteropolyacid catalysts. J Nanosci Nanotechnol. 2012 Jul;12(7):5864-9. | 14. Atsumi S, Higashide W, Liao JC: Direct photosynthetic recycling of carbon dioxide to isobutyraldehyde. Nat Biotechnol. 2009 Dec;27(12):1177-80. doi: 10.1038/nbt.1586. | 15. Carere J, Baker P, Seah SY: Investigating the molecular determinants for substrate channeling in BphI-BphJ, an aldolase-dehydrogenase complex from the polychlorinated biphenyls degradation pathway. Biochemistry. 2011 Oct 4;50(39):8407-16. doi: 10.1021/bi200960j. Epub 2011 Sep 8. | 16. Jarboe LR: YqhD: a broad-substrate range aldehyde reductase with various applications in production of biorenewable fuels and chemicals. Appl Microbiol Biotechnol. 2011 Jan;89(2):249-57. doi: 10.1007/s00253-010-2912-9. Epub 2010 Oct 6. | 17. Liu X, Bastian S, Snow CD, Brustad EM, Saleski TE, Xu JH, Meinhold P, Arnold FH: Structure-guided engineering of Lactococcus lactis alcohol dehydrogenase LlAdhA for improved conversion of isobutyraldehyde to isobutanol. J Biotechnol. 2012 Dec 15;164(2):188-95. doi: 10.1016/j.jbiotec.2012.08.008. Epub 2012 Sep 3. | 18. Lu J, Brigham CJ, Gai CS, Sinskey AJ: Studies on the production of branched-chain alcohols in engineered Ralstonia eutropha. Appl Microbiol Biotechnol. 2012 Oct;96(1):283-97. doi: 10.1007/s00253-012-4320-9. Epub 2012 Aug 4. | 19. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC. |
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