ChemSpider 2D Image | Pyrazine, 3-isopentyl-2,5-dimethyl- | C11H18N2

Pyrazine, 3-isopentyl-2,5-dimethyl-

  • Molecular FormulaC11H18N2
  • Average mass178.274 Da
  • Monoisotopic mass178.147003 Da
  • ChemSpider ID453204

More details:

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

2,5-Dimethyl-3-(3-methylbutyl)pyrazin [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-(3-methylbutyl)pyrazine [ACD/IUPAC Name]
2,5-Diméthyl-3-(3-méthylbutyl)pyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,5-dimethyl-3-(3-methylbutyl)- [ACD/Index Name]
Pyrazine, 3-isopentyl-2,5-dimethyl-
18433-98-2 [RN]
2-(3-Methylbutyl)-3,6-dimethylpyrazine
2,5-Dimethyl-3(3'-methylbutyl)pyrazine
2,5-Dimethyl-3-(3-methyl-butyl)-pyrazine
2,5-Dimethyl-3-isoamylpyrazine
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1341 (estimated with error: 83) NIST Spectra mainlib_367291, replib_7241, replib_360407, replib_109588

    • Retention Index (Normal Alkane):

      1289 (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: 18433982; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S., Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching, J. Agric. Food Chem., 50, 2002, 2385-2391.) NIST Spectra nist ri
      1296 (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: 18433982; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S., Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching, J. Agric. Food Chem., 50, 2002, 2385-2391.) NIST Spectra nist ri
      1304.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; CAS no: 18433982; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Samsudin, M.W.; Rongtao, S.; Said, I.M., Volatile compounds produced by the reaction of leucine and valine with glucose in propylene glycol, J. Agric. Food Chem., 44, 1996, 247-250.) NIST Spectra nist ri
      1323 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 18433982; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Fadel, H.H.M.; Mageed, M.A.A.; Samad, A.K.M.E.A.; Lotfy, S.N., Cocoa substitute: Evaluation of sensory qualities and flavour stability, Eur. Food Res. Technol., 223, 2006, 125-131.) NIST Spectra nist ri
      1321 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 18433982; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Reichenbach, H.; Wagner-Dobler, I.; Schulz, S., Novel Pyrazines from the Myxobacterium Chondromyces crocatus and Marine Bacteria, Eur. J. Org. Chem., , 2005, 4141-4153.) NIST Spectra nist ri
      1666 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 40 min; CAS no: 18433982; Active phase: TC-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishizaki, S.; Tachihara, T.; Tamura, H.; Yanai, T.; Kitahara, T., Evaluation of odour-active compounds in roasted shrimp (Sergia lucens Hansen) by aroma extract dilution analysis, Flavour Fragr. J., 20, 2005, 562-566., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18433982; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Tachihara, T.; Ishizaki, S.; Ishikawa, M.; Kitahara, T., Studies on the volatile compounds of roasted spotted shrimp, Chemistry & Biodiversity, 1, 2004, 2024-2033.) NIST Spectra nist ri
      1628.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 18433982; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri

    • Retention Index (Linear):

      1295 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(10min)=>2C/min=>280C; Heat rate: 2 K/min; Start T: 35 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 18433982; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Specht, K.; Baltes, W., Identification of volatile flavor compounds with high aroma values from shallow-fried beef, J. Agric. Food Chem., 42, 1994, 2246-2253.) NIST Spectra nist ri
      1296 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; CAS no: 18433982; Active phase: HP-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Zhang, Y.; Dorjpalam, B.; Ho, C.-T., Contribution of peptides to volatile formation in the Maillard reaction of casein hydrolysate with glucose, J. Agric. Food Chem., 40, 1992, 2467-2471.) NIST Spectra nist ri
      1310 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) => 3C/min => 180C=> 10C/min => 260C(2min); CAS no: 18433982; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y., Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry, Food Res. Int., 39, 2006, 294-308.) NIST Spectra nist ri
      1321 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 18433982; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 31, 2005, 925-947.) NIST Spectra nist ri
      1308 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 18433982; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1319 (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: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 18433982; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 242.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 90.7±17.6 °C
Index of Refraction: 1.492
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.18
ACD/KOC (pH 5.5): 573.59
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.27
ACD/KOC (pH 7.4): 574.68
Polar Surface Area: 26 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 191.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0115  (Modified Grain method)
    Subcooled liquid VP: 0.0222 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):  60.71
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   9.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.444E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.9010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.1621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4237
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 6.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3836 E-12 cm3/molecule-sec
      Half-Life =     1.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  790.4
      Log Koc:  2.898 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.44  hours   (2.727 days)
    Half-Life from Model Lake :      825.8  hours   (34.41 days)

 Removal In Wastewater Treatment:
    Total removal:              12.93  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.15  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            34.8         1000       
   Water     17.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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