Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 01:32:29 UTC |
---|
Update Date | 2023-02-21 17:27:19 UTC |
---|
HMDB ID | HMDB0039987 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3,5-Dimethyl-2-(1-propenyl)pyrazine |
---|
Description | 3,5-Dimethyl-2-(1-propenyl)pyrazine 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. 3,5-Dimethyl-2-(1-propenyl)pyrazine has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3,5-dimethyl-2-(1-propenyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-2-(1-propenyl)pyrazine. |
---|
Structure | InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C9H12N2 |
---|
Average Molecular Weight | 148.205 |
---|
Monoisotopic Molecular Weight | 148.100048394 |
---|
IUPAC Name | 3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine |
---|
Traditional Name | 3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C\C1=C(C)N=C(C)C=N1 |
---|
InChI Identifier | InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+ |
---|
InChI Key | NDDMVJXHROIJBV-SNAWJCMRSA-N |
---|
Chemical Taxonomy |
---|
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 |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-007k-3900000000-8ef2e0332040cc903a5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 10V, Positive-QTOF | splash10-0002-0900000000-69ad9c9b2773c09fe4cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 20V, Positive-QTOF | splash10-0002-0900000000-8af9de624e5f45105eee | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 40V, Positive-QTOF | splash10-000x-9200000000-0064bdb7097571701cdb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 10V, Negative-QTOF | splash10-0002-0900000000-5f9b69af015e00fa9281 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 20V, Negative-QTOF | splash10-0002-0900000000-7448a4cecb6f3c46b2f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 40V, Negative-QTOF | splash10-053u-6900000000-6a62ab579f0a2fe1dd99 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 10V, Negative-QTOF | splash10-0002-0900000000-aff21bfca25e06c85423 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 20V, Negative-QTOF | splash10-0002-1900000000-e8fcef4dac2e3dc09ef9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 40V, Negative-QTOF | splash10-029x-9400000000-f562d5816cf5084b3832 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 10V, Positive-QTOF | splash10-0002-0900000000-825caaf9d54e9746dea2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 20V, Positive-QTOF | splash10-006t-3900000000-1b93106f10377457fce1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethyl-2-(1-propenyl)pyrazine 40V, Positive-QTOF | splash10-005c-9100000000-34355575e5e5bfb3d47f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|