ChemSpider 2D Image | 3964 | C7H8N2O

3964

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID29762

More details:






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

1-(3-Methyl-2-pyrazinyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Methyl-2-pyrazinyl)ethanone [ACD/IUPAC Name]
1-(3-Méthyl-2-pyrazinyl)éthanone [French] [ACD/IUPAC Name]
1-(3-methylpyrazin-2-yl)ethanone
23787-80-6 [RN]
245-889-8 [EINECS]
2-Acetyl-3-methylpyrazine
2-Methyl-3-acetylpyrazine
3964
Ethanone, 1-(3-methyl-2-pyrazinyl)- [ACD/Index Name]
More...

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

7U5TEW2Y2B [DBID]
MFCD00014612 [DBID]
CCRIS 4693 [DBID]
UNII:7U5TEW2Y2B [DBID]
UNII-7U5TEW2Y2B [DBID]
W396400_ALDRICH [DBID]
ZINC00164508 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a nutty, roasted grain, baked potato odour Food and Agriculture Organization of the United Nations 2-Acetyl-3-methylpyrazine
      Not Available Novochemy [NC-35051]
    • Safety:

      0 SynQuest 4H17-1-2B
      20/21/22 Novochemy [NC-35051]
      20/21/36/37/39 Novochemy [NC-35051]
      26-37 Alfa Aesar A15054
      36/37/38 Alfa Aesar A15054
      GHS07 Biosynth Q-100306
      GHS07; GHS09 Novochemy [NC-35051]
      H315; H319; H335 Biosynth Q-100306
      H315-H319-H335 Alfa Aesar A15054
      H332; H403 Novochemy [NC-35051]
      IRRITANT Matrix Scientific 002387
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35051]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100306
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15054
      R22 Novochemy [NC-35051]
      Warning Alfa Aesar A15054
      Warning Biosynth Q-100306
      Warning Novochemy [NC-35051]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15054
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 89) NIST Spectra mainlib_136044, replib_249435
    • Retention Index (Normal Alkane):

      1112 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 260 C; CAS no: 23787806; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Volatile compounds formed from thermal degradation of glucosamine in a dry system, J. Agric. Food Chem., 46(5), 1998, 1971-1974.) NIST Spectra nist ri
      1061 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 23787806; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Enomoto, N., Calculation of retention indices of pyrazines on the basis of molecular structure, J. Chromatogr., 324, 1985, 428-430., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 23787806; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 23787806; Active phase: OV-101; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Structure-odor relationships for disubstituted pyrazines, J. Agric. Food Chem., 36(6), 1988, 1242-1247.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 23787806; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1128 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 23787806; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1069 (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: 23787806; 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.) NIST Spectra nist ri
      1089 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 23787806; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Cadwallader, K.R.; Heo, J., Aroma of roasted sesame oil: characterization by direct thermal desorption-gas chromatography-olfactometry and sample dilution analysis, Am. Chem. Soc. Symp. Ser., 782, 2001, 187-202.) NIST Spectra nist ri
      1629 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 225 C; End time: 30 min; Start time: 5 min; CAS no: 23787806; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Cadwallader, K.R.; Heo, J., Aroma of roasted sesame oil: characterization by direct thermal desorption-gas chromatography-olfactometry and sample dilution analysis, Am. Chem. Soc. Symp. Ser., 782, 2001, 187-202.) NIST Spectra nist ri
      1627 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; CAS no: 23787806; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Sekiwa, Y.; Kubota, K.; Kobayashi, A., Characteristic flavor components in the brew of cooked clam (Meretrix lusoria) and the effect of storage on flavor formation, J. Agric. Food Chem., 45, 1997, 826-830.) NIST Spectra nist ri
    • Retention Index (Linear):

      1097 (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: 23787806; 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
      1080 (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: 10 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 23787806; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907.) NIST Spectra nist ri
      1635 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 23787806; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1628 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 23787806; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wu, Y.-F.G.; Cadwallader, K.R., Characterization of the aroma of a meatlike process flavoring from soybean-based enzyme-hydrolyzed vegetable protein, J. Agric. Food Chem., 50, 2002, 2900-2907.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 23787806; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Guen, S.; Prost, C.; Demaimay, M., Characterization of odorant compounds of mussels (Mytilus edulis) according to their origin using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 896, 2000, 361-371.) NIST Spectra nist ri
      1630 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 23787806; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 23787806; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cadwallader, K.R.; Tan, Q.; Chen, F.; Meyers, S.P., Evaluation of the aroma of cooked spiny lobster tail meat by aroma extract dilution analysis, J. Agric. Food Chem., 43, 1995, 2432-2437.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 221.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 90.3±32.4 °C
Index of Refraction: 1.515
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.23
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.23
Polar Surface Area: 43 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 123.7±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0533  (Modified Grain method)
    Subcooled liquid VP: 0.0834 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):  6.241e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2221e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -6.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.7684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4831
   Biowin6 (MITI Non-Linear Model):   0.4988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1980
 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):  11.1 Pa (0.0834 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.74E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7854 E-12 cm3/molecule-sec
      Half-Life =    13.619 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+005  hours   (4858 days)
    Half-Life from Model Lake : 1.272E+006  hours   (5.3E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           327          1000       
   Water     38.4            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 578 hr




                    

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