2-Ethyl-3,5-dimethypyrazine
precursor
Showing entry for 2-Ethyl-3,5-dimethypyrazine
Identification
- PhytoHub ID
- PHUB002520
- Name
- 2-Ethyl-3,5-dimethypyrazine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 136.198
- Monoisotopic Mass
- 136.100048394
- Chemical Formula
- C8H12N2
- IUPAC Name
- 2-ethyl-3,5-dimethylpyrazine
- InChI Key
- JZBCTZLGKSYRSF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
- SMILES
CCC1=C(C)N=C(C)C=N1
- Structure
Structure for 2-Ethyl-3,5-dimethypyrazine
Calculated Properties
- Solubility (ALOGPS)
- 2.15e+01 g/l
- LogS (ALOGPS)
- -0.80
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 25.78
- Refractivity
- 40.145599999999995
- Polarizability
- 15.876878569726927
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 2.0188851388263607
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.649185559);(28.03074982,1.307827881);(29.03857442,2.490527651);(39.02292522,1.669570246);(40.03074982,1.46695504);(42.03382302,1.279343814);(65.02599842,1.998068129);(66.03382302,2.976428244);(67.04164762,1.741978293);(68.04947222,1.39515429);(68.06204822,1.495989513);(69.05729682,1.510028763);(79.04164762,1.529304314);(80.04947222,3.969761626);(82.06512142,1.341190931);(92.04947222,1.287368597);(94.06512142,2.2428449);(95.07294602,2.071708115);(106.0525454,2.046018593);(107.06037,6.169110962);(108.0681946,3.47492725);(108.0807706,1.273659793);(109.0760192,1.949231184);(109.0885952,2.127325396);(110.0838438,1.733022144);(120.0681946,4.48378431);(120.0807706,1.460113804);(121.0760192,13.87074972);(135.0916684,4.454475364);(136.099493,21.42008592);(137.1024309,2.114259665) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.098873175);(28.03074982,0.8720124317);(29.03857442,1.660593954);(41.03857442,0.8651811139);(42.03382302,0.8409336332);(54.03382302,0.9252666856);(65.02599842,1.332239718);(66.03382302,1.968559396);(67.04164762,1.161488258);(68.04947222,0.9302385296);(68.06204822,0.9974718171);(69.05729682,1.006832682);(79.04164762,1.019684924);(80.04947222,2.629906686);(82.06512142,0.8942577089);(92.04947222,0.8583709195);(94.06512142,1.49442169);(95.07294602,1.381340203);(106.0525454,1.297695178);(107.06037,3.999023433);(108.0681946,2.225522659);(108.0807706,0.8492303832);(109.0760192,1.20907216);(109.0885952,1.418423799);(110.0838438,1.076884481);(120.0681946,2.989625558);(120.0807706,1.072334483);(121.0760192,9.255461287);(135.0916684,2.97008341);(136.099493,14.37466761);(137.1024309,1.418844913) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.098873175);(28.03074982,0.8720124317);(29.03857442,1.660593954);(41.03857442,0.8651811139);(42.03382302,0.8409336332);(54.03382302,0.9252666856);(65.02599842,1.332239718);(66.03382302,1.968559396);(67.04164762,1.161488258);(68.04947222,0.9302385296);(68.06204822,0.9974718171);(69.05729682,1.006832682);(79.04164762,1.019684924);(80.04947222,2.629906686);(82.06512142,0.8942577089);(92.04947222,0.8583709195);(94.06512142,1.49442169);(95.07294602,1.381340203);(106.0525454,1.297695178);(107.06037,3.999023433);(108.0681946,2.225522659);(108.0807706,0.8492303832);(109.0760192,1.20907216);(109.0885952,1.418423799);(110.0838438,1.076884481);(120.0681946,2.989625558);(120.0807706,1.072334483);(121.0760192,9.255461287);(135.0916684,2.97008341);(136.099493,14.37466761);(137.1024309,1.418844913) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0192467034);(29.03912516,0.0956730656);(41.03912516,0.2717519893);(42.03437413,0.0912340392);(43.05477522,0.0352686725);(52.01872406,0.0323068394);(54.03437413,0.0771666015);(56.05002419,0.0652024243);(65.03912516,0.3082966795);(67.05477522,0.7599497219);(68.05002419,0.0268376845);(69.04527316,0.0270399411);(69.07042529,0.7781414499);(70.06567426,0.0330333018);(80.05002419,0.0886520431);(82.06567426,0.6779548035);(84.08132432,0.1898718421);(86.09697438,0.0825827187);(92.05002419,0.0738629074);(94.06567426,0.6275236367);(95.06092322,0.0718183289);(96.08132432,1.260027016);(97.07657329,0.048847615);(106.0656743,0.1209329062);(108.0813243,0.6927176425);(109.0765733,0.1625063442);(110.0969744,2.099241678);(111.0922234,0.144390269);(120.0813243,0.2678743298);(121.0765733,0.9050122184);(137.1078734,89.86503459) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (29.03912516,0.1612417357);(41.03912516,1.096273978);(42.03437413,0.6793338549);(43.05477522,0.2475610468);(44.05002419,0.0947463126);(45.07042529,0.2398523629);(54.03437413,0.0850595231);(56.05002419,0.2206463794);(65.03912516,0.6775507146);(66.03437413,0.1181183494);(67.05477522,3.792157419);(68.05002419,0.1449779109);(69.04527316,0.0945810075);(69.07042529,1.322630719);(78.03437413,0.0932483528);(80.05002419,0.0936674112);(82.06567426,1.832782544);(84.08132432,1.286503261);(86.09697438,0.5296805075);(92.05002419,0.3655434147);(94.06567426,1.607368898);(95.06092322,0.090412032);(96.08132432,1.336600677);(106.0656743,0.4654887159);(108.0813243,0.9639375145);(109.0765733,0.8664255199);(110.0969744,2.009906756);(111.0922234,0.1591997994);(120.0813243,0.5719741533);(121.0765733,2.411557637);(137.1078734,76.34097149) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.551880628);(29.03912516,1.425602974);(41.03912516,9.689395957);(42.03437413,9.375137076);(43.05477522,1.513633293);(51.0234751,1.357718149);(52.01872406,1.35021054);(53.03912516,2.923979399);(54.03437413,2.774887633);(56.05002419,6.094627639);(65.03912516,7.219140886);(66.03437413,1.874516163);(67.05477522,11.03345025);(68.05002419,2.275040137);(69.07042529,5.744768861);(70.06567426,0.6378334545);(78.03437413,1.260258721);(80.05002419,3.895378917);(82.06567426,2.117787594);(84.08132432,0.6572345367);(92.05002419,0.7707966423);(94.06567426,5.810294589);(95.06092322,1.014999375);(96.08132432,4.125148218);(104.0500242,0.6876983689);(105.0452732,2.039889886);(109.0765733,1.044443427);(110.0969744,1.0028031);(111.0922234,1.070500465);(121.0765733,6.437274988);(137.1078734,1.223668132) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0087363519);(27.0234751,0.016740526);(39.0234751,0.0502648282);(40.01872406,0.0183320481);(41.03912516,0.0100963148);(42.03437413,0.0137145674);(52.01872406,0.0080251682);(54.03437413,0.0297655178);(58.06567426,0.0036280992);(63.0234751,0.0041420206);(65.03912516,0.0194713921);(67.0296231,0.5080054896);(67.05477522,0.0702059548);(69.04527316,1.050797133);(76.01872406,0.0052860937);(78.03437413,0.0063835428);(80.05002419,0.0936672766);(82.06567426,0.0242581612);(84.08132432,0.0043089137);(92.05002419,0.0086473707);(93.04527316,0.0762106531);(94.06567426,0.0861832861);(95.06092322,0.4576007141);(104.0500242,0.0079940756);(106.0656743,0.0325293034);(107.0609232,0.8026271255);(108.0813243,0.2303177141);(109.0765733,0.0225548979);(118.0656743,0.1056257147);(119.0609232,0.797787914);(135.0922234,95.42609183) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.101266699);(27.0234751,0.0290178092);(39.0234751,3.458028031);(40.01872406,0.1073180137);(41.03912516,1.214578063);(42.03437413,0.0349709248);(44.05002419,0.0239929167);(50.003074,0.0380949004);(51.0234751,0.0190783277);(52.01872406,0.2375345499);(54.03437413,0.2215722885);(63.0234751,0.1679142941);(65.03912516,0.9389468907);(66.03437413,0.0919802035);(67.0296231,0.1913265437);(67.05477522,2.594001518);(69.04527316,0.0540560163);(80.05002419,0.6073998742);(82.06567426,0.1771888867);(84.08132432,0.0949510378);(92.05002419,0.1033174626);(93.04527316,0.4609513573);(94.06567426,0.4049620598);(95.06092322,0.3476676817);(106.0656743,0.0143123982);(107.0609232,2.046213284);(108.0813243,0.0899043526);(109.0765733,0.2087488362);(118.0656743,0.5097773515);(119.0609232,1.255428816);(135.0922234,84.15549861) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,7.745254965);(40.01872406,7.771954533);(41.03912516,3.502129294);(42.03437413,1.955411609);(50.003074,0.7739560935);(51.0234751,2.02755307);(52.01872406,0.7471455965);(54.03437413,2.461728305);(56.05002419,3.283911195);(58.06567426,1.18203602);(63.0234751,1.363115737);(64.01872406,0.8386767608);(65.03912516,2.317041044);(66.03437413,1.233068722);(67.0296231,2.571215736);(67.05477522,3.718375573);(76.01872406,0.7555549901);(78.03437413,1.360042353);(80.05002419,1.284355599);(82.06567426,0.9567755413);(90.03437413,1.141991555);(91.0296231,0.8995453835);(92.05002419,1.177264627);(93.04527316,4.16701939);(94.06567426,0.8574964685);(95.06092322,1.325197198);(103.0296231,1.272204889);(107.0609232,13.81105036);(109.0765733,2.122380332);(119.0609232,17.6083337);(135.0922234,7.768213365) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (80.04948,3.14);(80.04948,3.14);(80.04948,3.14);(80.04948,3.14);(80.04948,3.14);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (42.03383,8.55);(42.03383,8.55);(66.03383,8.26);(66.03383,8.26);(67.05423,10.72);(68.04948,17.33);(68.04948,17.33);(68.04948,17.33);(69.06988,12.1);(82.06513,14.42);(82.06513,14.42);(94.06513,22.55);(94.06513,22.55);(94.06513,22.55);(94.06513,22.55);(96.08078,17.67);(96.08078,17.67);(109.07602,13.31);(109.07602,13.31);(109.07602,13.31);(109.07602,13.31);(109.07602,13.31);(110.09643,9.12);(111.09167,9.36);(111.09167,9.36);(111.09167,9.36);(111.09167,9.36);(120.08078,10.48);(120.08078,10.48);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(121.07602,7.71);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0);(137.10732,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,16.76);(41.03858,66.77);(42.03383,62.87);(42.03383,62.87);(44.04948,17.4);(54.03383,29.85);(54.03383,29.85);(56.04948,37.31);(56.04948,37.31);(56.04948,37.31);(66.03383,45.97);(66.03383,45.97);(67.05423,38.7);(68.04948,38.29);(68.04948,38.29);(68.04948,38.29);(69.06988,70.68);(80.04948,24.11);(80.04948,24.11);(80.04948,24.11);(80.04948,24.11);(80.04948,24.11);(82.06513,100.0);(82.06513,100.0);(94.06513,17.29);(94.06513,17.29);(94.06513,17.29);(94.06513,17.29);(109.07602,29.68);(109.07602,29.68);(109.07602,29.68);(109.07602,29.68);(109.07602,29.68);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63);(121.07602,15.63) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (40.01927,43.99);(42.03492,8.76);(65.03967,12.99);(67.05532,7.78);(90.03492,7.6);(90.03492,7.6);(92.05057,6.6);(92.05057,6.6);(94.06622,9.22);(94.06622,9.22);(107.06147,13.38);(107.06147,13.38);(107.06147,13.38);(107.06147,13.38);(109.07712,6.43);(109.07712,6.43);(109.07712,6.43);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0);(135.09277,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (40.01927,100.0);(50.00362,7.38);(64.01927,17.91);(66.03492,15.84);(66.03492,15.84);(66.03492,15.84);(67.03017,31.3);(93.04582,6.55);(93.04582,6.55);(93.04582,6.55);(93.04582,6.55);(93.04582,6.55);(93.04582,6.55);(107.06147,14.65);(107.06147,14.65);(107.06147,14.65);(107.06147,14.65);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(119.06147,10.0);(133.07712,11.69);(133.07712,11.69);(133.07712,11.69) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available