ChemSpider 2D Image | 2,3,5-Trimethyl-6-ethylpyrazine | C9H14N2

2,3,5-Trimethyl-6-ethylpyrazine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID26531

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17398-16-2 [RN]
2,3,5-Trimethyl-6-ethylpyrazine
2-Ethyl-3,5,6-trimethylpyrazin [German] [ACD/IUPAC Name]
2-Ethyl-3,5,6-trimethylpyrazine [ACD/IUPAC Name]
2-Éthyl-3,5,6-triméthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-ethyl-3,5,6-trimethyl- [ACD/Index Name]
[17398-16-2] [RN]
2,3,5-TRIMETHYL-6-ETHYL PYRAZINE
2-ethyl-3,5,6-trimethyl-pyrazine
6-Ethyl-2,3,5-trimethylpyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HGS2G1S1XY [DBID]
UNII:HGS2G1S1XY [DBID]
UNII-HGS2G1S1XY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1220 (estimated with error: 83) NIST Spectra mainlib_109555
    • Retention Index (Normal Alkane):

      1138 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min =>85C=>1C/min =>145C=>3C/min =>250C(30min); CAS no: 17398162; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Ouwerx, C.; Rosoux, D.; Collin, S., Relationship between procyanidin and flavor contents of cocoa liquors from different origins, J. Agric. Food Chem., 52, 2004, 6243-6249.) NIST Spectra nist ri
      1140.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 8 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 75 C; End T: 220 C; CAS no: 17398162; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Friedel, P.; Krampl, V.; Radford, T.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Some constituents of the aroma complex of coffee, J. Agric. Food Chem., 19(3), 1971, 530-532.) NIST Spectra nist ri
      1163 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(2min) =>2C/min =>140C =>10C/min =>280C (10min); CAS no: 17398162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Characterization of Pyrazines in Some Chinese Liquors; Their Approximate Concentrations, W. Fan; Y. Xu; Y. Zhang, J. Agric. Food Chem., 55, 2007, 9956-9962., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 17398162; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 17398162; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
      1155.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 17398162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1491 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; End time: 15 min; CAS no: 17398162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Characterization of Pyrazines in Some Chinese Liquors; Their Approximate Concentrations, W. Fan; Y. Xu; Y. Zhang, J. Agric. Food Chem., 55, 2007, 9956-9962., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 17398162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1521 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 1 min; CAS no: 17398162; Active phase: HP-FFAP; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Identification of aroma compounds in Parmigiano-Reggiano cheese by gas chromatography/olfactometry, J. Dairy Sci., 85(6), 2002, 1362-1369.) NIST Spectra nist ri
      1519.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 17398162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Aaslyng, M.D.; Martens, M.; Poll, L.; Nielsen, P.M.; Flyge, H.; Larsen, L.M., Chemical and sensory characterization of hydrolyzed vegetable protein, a savory flavoring, J. Agric. Food Chem., 46, 1998, 481-489.) NIST Spectra nist ri
      1502 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 39 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 17398162; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Normal alkane RI; Authors: Liardon, R.; Ledermann, S., volatile components of fermented soya hydrolysate. II. Composition of basic fraction, Z. Lebensm. Unters. Forsch., 170(3), 1980, 208-213.) NIST Spectra nist ri
      1510 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 17398162; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1512 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 17398162; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1506.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 13 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 75 C; End T: 220 C; CAS no: 17398162; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Friedel, P.; Krampl, V.; Radford, T.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Some constituents of the aroma complex of coffee, J. Agric. Food Chem., 19(3), 1971, 530-532.) NIST Spectra nist ri
    • Retention Index (Linear):

      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 200 C; End time: 30 min; CAS no: 17398162; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Wu, C.-M.; Wang, Z.; Wu, Q.H., Volatile compounds produced from monosodium glutamate in common food cooking, J. Agric. Food Chem., 48, 2000, 2438-2442.) NIST Spectra nist ri
      1169 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 17398162; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      1173 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 17398162; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri
      1501 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 17398162; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 206.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 77.0±17.6 °C
Index of Refraction: 1.502
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.75
ACD/KOC (pH 5.5): 335.57
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.86
ACD/KOC (pH 7.4): 337.14
Polar Surface Area: 26 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 157.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0513  (Modified Grain method)
    Subcooled liquid VP: 0.0799 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  437.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-006  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -3.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3343
   Biowin6 (MITI Non-Linear Model):   0.2700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4806
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.7 Pa (0.0799 mm Hg)
  Log Koa (Koawin est  ): 6.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  4.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  3.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8503 E-12 cm3/molecule-sec
      Half-Life =     2.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.5
      Log Koc:  2.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.318 (BCF = 20.79)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.1  hours   (5.252 days)
    Half-Life from Model Lake :       1478  hours   (61.58 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            66.7         1000       
   Water     21.6            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 972 hr




                    

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