Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:30 UTC |
---|
Update date | 2019-11-26 03:19:58 UTC |
---|
Primary ID | FDB021161 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 2,3-Diethylpyrazine |
---|
Description | 2,3-Diethylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2,3-Diethylpyrazine is a green, hazelnut, and nutty tasting compound. 2,3-Diethylpyrazine has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, nuts, and potatos (Solanum tuberosum). This could make 2,3-diethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Diethylpyrazine. |
---|
CAS Number | 15707-24-1 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
23-Diethyl-pyrazine | ChEMBL, HMDB | 2,3-Diethyl-pyrazine | HMDB | FEMA 3136 | HMDB | Pyrazine, 2,3-diethyl- | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C8H12N2 |
---|
IUPAC name | 2,3-diethylpyrazine |
---|
InChI Identifier | InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3 |
---|
InChI Key | GZXXANJCCWGCSV-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCC1=C(CC)N=CC=N1 |
---|
Average Molecular Weight | 136.1943 |
---|
Monoisotopic Molecular Weight | 136.100048394 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazines |
---|
Sub Class | Pyrazines |
---|
Direct Parent | Pyrazines |
---|
Alternative Parents | |
---|
Substituents | - Pyrazine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 70.55%; H 8.88%; N 20.57% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Bp 180-182° | DFC |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | 1.51 | YAMAGAMI,C ET AL. (1991) |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | n20D 1.5000 | DFC |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-0079-9800000000-d2289576e8614fdc02d5 | 2015-03-01 | View Spectrum | Predicted GC-MS | 2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-3900000000-632b99b7e87a915b4240 | Spectrum | Predicted GC-MS | 2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - Orbitrap 3V, positive | splash10-000i-0900000000-f5eb10a8f15c4923e0b9 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, positive | splash10-000i-0900000000-766afff92c4203e27f27 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-0079-0900000000-3edb90f2f3e68d0fd3b8 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 6V, positive | splash10-00di-1900000000-73547ccd99c8414f21b3 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, positive | splash10-00di-3900000000-290ba86f424c2049b2f5 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, positive | splash10-00di-5900000000-9a3267f0fd30876ee48e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 11V, positive | splash10-00dl-9600000000-c7b334c86fbc51f29b2c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 9V, positive | splash10-05fr-2900000000-5cf9177dd5e77f983d30 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 9V, positive | splash10-0006-9000000000-2286a1314a31b4e9efc5 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 9V, positive | splash10-0f6x-9500000000-80eaf5f7c84246242cd8 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 9V, positive | splash10-0006-9000000000-74acb49ed27175f1637c | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-60c98f58870260d3be59 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-31392493cb04841ac3b0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f7o-9100000000-3256c420e403e713b353 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-2b131ade42f8eb780381 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-86d476518bbf5b35aca9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9700000000-e88ba82d6f2c4881000c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-ac299646e14f1770c4b5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-2e9fa731e0892027a125 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-0fca251c70e9a6e5bb30 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-c87d0c2a7815092d2a6f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0900000000-e5c97fa550723466bc20 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-8900000000-6227a4d53f06cb573bb6 | 2021-09-22 | View Spectrum |
|
---|
NMR | Type | Description | | View |
---|
1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
|
---|
External Links |
---|
ChemSpider ID | 25552 |
---|
ChEMBL ID | CHEMBL327303 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 27458 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41253 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | NMQ62-M:NMQ62-M |
---|
EAFUS ID | 896 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1017911 |
---|
SuperScent ID | 27458 |
---|
Wikipedia ID | 2,3-Diethylpyrazine |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
hazelnut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| raw |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| nutty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pepper |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|