Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:12 UTC |
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Update date | 2020-09-17 15:30:49 UTC |
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Primary ID | FDB012495 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methyl-1-propylamine |
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Description | 2-Methyl-1-propylamine, also known as isobutylamine or valamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 2-Methyl-1-propylamine is a strong basic compound. 2-Methyl-1-propylamine is a clear, colorless liquid with a cheesy and fishy taste. 2-Methyl-1-propylamine exists in all living organisms, from bacteria to humans. 2-Methyl-1-propylamine has been detected in black elderberries, common grapes, and French plantains. This could make 2-methyl-1-propylamine a potential biomarker for the consumption of these foods. |
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CAS Number | 78-81-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Amino-2-methylpropane | ChEBI | 2-Methyl-1-aminopropane | ChEBI | 2-Methyl-1-propanamine | ChEBI | 2-Methylpropylamine | ChEBI | 3-Methyl-2-propylamine | ChEBI | I-butylamine | ChEBI | IBA | ChEBI | Iso-butylamine | ChEBI | Iso-C4H9NH2 | ChEBI | Isobutylamine | ChEBI | Monoisobutylamine | ChEBI | Valamine | ChEBI | 2-Methylpropan-1-amine | Kegg | 2-Methyl-1-propanamine, 9ci | HMDB | 2-Methylpropanamine | HMDB | Isobutylamine, 8ci | HMDB | Valamine? | HMDB | Isobutylamine hydrochloride | MeSH, HMDB | 1-Propanamine, 2-methyl- | biospider | 2-Methyl-1-Aminopropane | biospider | 2-Methyl-1-propanamine, 9CI | db_source | 2-methylpropan-1-amine | biospider | Isobutylamine, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C4H11N |
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IUPAC name | 2-methylpropan-1-amine |
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InChI Identifier | InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 |
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InChI Key | KDSNLYIMUZNERS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CN |
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Average Molecular Weight | 73.1368 |
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Monoisotopic Molecular Weight | 73.089149357 |
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Classification |
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Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Monoalkylamines |
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Alternative Parents | |
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Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- 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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Role | Biological role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 65.69%; H 15.16%; N 19.15% | DFC |
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Melting Point | Fp -84.6° | DFC |
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Boiling Point | Bp 68-69° | DFC |
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Experimental Water Solubility | 1000 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 0.73 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa 10.48 (25°) | DFC |
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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 0.74 | DFC |
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Refractive Index | n20D 1.3970 | 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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GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-574f66588dfab0402c22 | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-cbacb2f6f569309df9ee | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-8b23a8ba6fd943667323 | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-00g0-2900000000-1469790132a82520b69a | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-574f66588dfab0402c22 | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-cbacb2f6f569309df9ee | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-8b23a8ba6fd943667323 | Spectrum | GC-MS | 2-Methyl-1-propylamine, non-derivatized, GC-MS Spectrum | splash10-00g0-2900000000-1469790132a82520b69a | Spectrum | Predicted GC-MS | 2-Methyl-1-propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-c7a89eacfdee0a6391d1 | Spectrum | Predicted GC-MS | 2-Methyl-1-propylamine, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0a4i-9000000000-be90885b9c998b98408a | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive | splash10-0006-9000000000-7188e7fbb84ce364093f | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-052f-9000000000-fe94046784a8cacc1bb8 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-9000000000-93ee3d5de1eed7355714 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-378dc6a99d7fe4256719 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-b706f1316ab173a1445a | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-fc643f221d10cab0ac2e | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-ea34f0e23ef326100a26 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9000000000-bfbf15cee383cc7eb654 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-ec2c51ce9a0f917d7249 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-41c058f7a5dc06cd167d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-88b40b630f3240da05f4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-21e012de63609b7d10bc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-6bda48c95edfcff8c639 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-d99ac260da7a3d789d5e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 6310 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C02787 |
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Pubchem Compound ID | 6558 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15997 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34198 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHL30-F:HHL30-F |
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EAFUS ID | 1857 |
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Dr. Duke ID | ISOBUTYL-AMINE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | IBN |
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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 | rw1045141 |
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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 | Not Available |
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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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fishy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cheesy |
- 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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