Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:44 UTC |
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Update date | 2020-09-17 15:30:26 UTC |
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Primary ID | FDB003271 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methylpropanal |
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Description | 2-Methylpropanal, also known as isobutanal or isobutylaldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length containing between 2 and 5 carbon atoms. 2-Methylpropanal is a clear colorless liquid with an aldehydic, pungent, floral odor. Its odor is also described as that of wet cereal or straw. At very low dilutions it has a pleasant fuirty, banana-like odor. 2-Methylpropanal is found in a number of foods including carrots, coffee beans, maitakes, broad beans, agars, black chokeberries, mustard spinachs, greenthread tea, various wheats, common grapes and oxheart cabbages. |
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CAS Number | 78-84-2 |
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Structure | |
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Synonyms | Synonym | 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 | α-methylpropionaldehyde | biospider | 2-METHYL-PROPANAL | biospider | 2-methylpropanal (isobutanal) | biospider | 2-Methylpropanal oxime | biospider | Alpha-methylpropionaldehyde | biospider | Iso-butyraldehyde | biospider | Isobutyraldehyde oxime | biospider | Propanal, 2-methyl- | biospider | Propionaldehyde, 2-methyl- | biospider | So-butyl aldehyde | biospider | α-methylpropionaldehyde | Generator |
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Predicted Properties | |
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Chemical Formula | C4H8O |
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IUPAC name | 2-methylpropanal |
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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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Isomeric SMILES | CC(C)C=O |
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Average Molecular Weight | 72.1057 |
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Monoisotopic Molecular Weight | 72.057514878 |
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Classification |
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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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 66.63%; H 11.18%; O 22.19% | DFC |
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Melting Point | Fp -65.9° | DFC |
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Boiling Point | Bp 63-64° | DFC |
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Experimental Water Solubility | 89 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | Not Available | |
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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 0.79 | DFC |
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Refractive Index | n20D 1.3725 | 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) | splash10-0006-9000000000-cb6baf74480a5a4ab1ed | 2015-03-01 | View Spectrum | GC-MS | 2-Methylpropanal, non-derivatized, GC-MS Spectrum | splash10-002f-9000000000-987cd15323d99af9f551 | Spectrum | GC-MS | 2-Methylpropanal, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-1fed4d315b146112b21e | Spectrum | GC-MS | 2-Methylpropanal, non-derivatized, GC-MS Spectrum | splash10-002f-9000000000-987cd15323d99af9f551 | Spectrum | GC-MS | 2-Methylpropanal, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-1fed4d315b146112b21e | Spectrum | Predicted GC-MS | 2-Methylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-dc3ff3769744ad1ee9d0 | Spectrum | Predicted GC-MS | 2-Methylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Methylpropanal, 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, Positive | splash10-00di-9000000000-58d96802e35b00bb3438 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-935757dca5822bf99c59 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-70f55b8222bfdf58adb0 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-def551c4e49daf8d790b | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-db936d35c1e102f7ca97 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-342576c8a51a5b054f42 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-63d5fc7a9f901fbe55c2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-a74f47a36c87271fae62 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-1473b269db466f1a2bf2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-77e5dcf17bd83eca2c67 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-53cc0c445db79b43e5ff | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-e6db48dafcc5dffdf942 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, neat, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 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, 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 | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 6313 |
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ChEMBL ID | CHEMBL1404017 |
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KEGG Compound ID | C03219 |
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Pubchem Compound ID | 6561 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 48943 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31243 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVJ44-T:CVJ44-T |
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EAFUS ID | 1883 |
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Dr. Duke ID | 2-METHYL-PROPANAL|ISOBUTYRALDEHYDE |
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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 | 78-84-2 |
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GoodScent ID | rw1006831 |
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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 | Descriptor | ID | Definition | Reference |
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perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | 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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pungent |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| malt |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| green |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aldehydic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- 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 | Not Available |
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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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