Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:58 UTC |
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Update date | 2019-11-26 03:06:05 UTC |
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Primary ID | FDB012059 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzylamine |
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Description | Benzylamine, also known as moringine or a-aminotoluene, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Benzylamine is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), and cabbages (Brassica oleracea var. capitata) and in a lower concentration in wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and apples (Malus pumila). Benzylamine has also been detected, but not quantified in, several different foods, such as savoy cabbages (Brassica oleracea var. sabauda), cucurbita (Cucurbita), dandelions (Taraxacum officinale), nances (Byrsonima crassifolia), and common wheats (Triticum aestivum). This could make benzylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzylamine. |
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CAS Number | 100-46-9 |
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Structure | |
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Synonyms | Synonym | Source |
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(Aminomethyl)benzene | ChEBI | (Phenylmethyl)amine | ChEBI | alpha-Aminotoluene | ChEBI | Benzenemethanamine | ChEBI | Monobenzylamine | ChEBI | Moringine | ChEBI | N-Benzylamine | ChEBI | Omega-aminotoluene | ChEBI | a-Aminotoluene | Generator | Α-aminotoluene | Generator | Benzylamine hydrobromide | MeSH | Benzylamine hydrochloride | MeSH | Benzylamine monosulfate | MeSH | .omega.-aminotoluene | HMDB | 1-Phenylmethanamine | HMDB | 1Utj | HMDB | 1Utn | HMDB | 2Bza | HMDB | ABN | HMDB | Aminotoluene | HMDB | Benzenemethanamine, 9ci | HMDB | laquo omegaraquo -Aminotoluene | HMDB | Phenylmethanamine | HMDB | Quadrapure(TM) benzylamine | HMDB | Quadrapure(TM) bza | HMDB | Sumine 2005 | HMDB | Sumine 2006 | HMDB | Toluene,alpha-amino | HMDB | (aminomethyl)benzene | biospider | (phenylmethyl)amine | biospider | α-aminotoluene | biospider | «omega»-aminotoluene | biospider | 1-phenylmethanamine | biospider | 1utj | biospider | 1utn | biospider | 2bza | biospider | Alpha-aminotoluene | biospider | Benzenemethanamine, 9CI | db_source | Laquo omegaraquo -aminotoluene | HMDB | N-benzylamine | biospider | α-aminotoluene | Generator |
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Predicted Properties | |
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Chemical Formula | C7H9N |
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IUPAC name | phenylmethanamine |
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InChI Identifier | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
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InChI Key | WGQKYBSKWIADBV-UHFFFAOYSA-N |
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Isomeric SMILES | NCC1=CC=CC=C1 |
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Average Molecular Weight | 107.1531 |
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Monoisotopic Molecular Weight | 107.073499293 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylmethylamines |
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Direct Parent | Phenylmethylamines |
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Alternative Parents | |
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Substituents | - Phenylmethylamine
- Benzylamine
- Aralkylamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Industrial application: 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 78.46%; H 8.47%; N 13.07% | DFC |
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Melting Point | 10 oC | |
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Boiling Point | Bp12 90° | DFC |
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Experimental Water Solubility | 1000 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 1.09 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa 8.82 (20°, 60% dioxan aq.) | 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 | d194 0.98 | DFC |
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Refractive Index | n20D 1.5401 | 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) | splash10-0a4i-8900000000-7ef28c10b30a125e9a04 | 2015-03-01 | View Spectrum | GC-MS | Benzylamine, 2 TMS, GC-MS Spectrum | splash10-01p9-4920000000-0f4ada396b9bee541485 | Spectrum | GC-MS | Benzylamine, non-derivatized, GC-MS Spectrum | splash10-0a6r-9600000000-76805d0c1bcba470e1e9 | Spectrum | GC-MS | Benzylamine, non-derivatized, GC-MS Spectrum | splash10-0a6r-9500000000-3b232f493a2c14360f5f | Spectrum | GC-MS | Benzylamine, non-derivatized, GC-MS Spectrum | splash10-0a6r-9700000000-7e253eff483b8a31ec7a | Spectrum | GC-MS | Benzylamine, non-derivatized, GC-MS Spectrum | splash10-01p9-4920000000-0f4ada396b9bee541485 | Spectrum | GC-MS | Benzylamine, non-derivatized, GC-MS Spectrum | splash10-000i-3920000000-24949e7f9e479e44f96a | Spectrum | Predicted GC-MS | Benzylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9400000000-012edeef3ad21b1f83fd | Spectrum | Predicted GC-MS | Benzylamine, 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 - ESI-ITFT , positive | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-864a48552fea562fc370 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-8427480b81d41b80571e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-10b0a2c3d32b9a216fb0 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-eae6015976352ec30df3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-f5b6e01ed535982c3a2f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-546d86dcbfb4752d0739 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-f81d8a7234ccf1e8d6b7 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-f49cbaea9ee4d92d9d2d | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-0006-9000000000-1180a5ab497a1bedf753 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-ITFT , positive | splash10-00kf-9000000000-df34f470ef53726c9f4c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0a4i-0900000000-de01e2fbc1afc209a498 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Positive | splash10-0006-9000000000-79ff95be504a5efad264 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 120V, Positive | splash10-0006-9000000000-5dca33a19b0cd29583ff | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 105V, Positive | splash10-0006-9000000000-a252dadec22c2a6b26b8 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0006-9000000000-8427480b81d41b80571e | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-2ea49c7261b19840449d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-4c1b78093f6f02248c71 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1029-9100000000-ae7d6de0223ba67982ac | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-aabc088d9596196c825a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3900000000-9f49843e6a51d164a115 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-bc7bd1bfabbb6f8aff5b | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, 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, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 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 |
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External Links |
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ChemSpider ID | 7223 |
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ChEMBL ID | CHEMBL522 |
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KEGG Compound ID | C15562 |
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Pubchem Compound ID | 7504 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB02464 |
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HMDB ID | HMDB33871 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCW69-R:HCW69-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | BENZYL-AMINE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | ABN |
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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 | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Benzylamine |
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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 | Not Available |
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Files |
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MSDS | show |
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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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