ChemSpider 2D Image | 3433 | C9H14N2O

3433

  • Molecular FormulaC9H14N2O
  • Average mass166.220 Da
  • Monoisotopic mass166.110611 Da
  • ChemSpider ID453664

More details:






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

2-(butan-2-yl)-3-methoxypyrazine
2-(sec-Butyl)-3-methoxypyrazine
24168-70-5 [RN]
246-050-9 [EINECS]
2-Methoxy-3-(1-methylpropyl)pyrazine
2-Methoxy-3-sec-butyl pyrazine
2-Methoxy-3-secbutylpyrazine
2-sec-Butyl-3-methoxypyrazin [German] [ACD/IUPAC Name]
2-sec-Butyl-3-methoxypyrazine [ACD/IUPAC Name]
2-sec-Butyl-3-méthoxypyrazine [French] [ACD/IUPAC Name]
More...

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

62UR370ONE [DBID]
UNII:62UR370ONE [DBID]
243116_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3433 [DBID]
W343307_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to slightly yellow liquid with a bell pepper, galbanum odour Food and Agriculture Organization of the United Nations 2-(1-Methylpropyl)-3-methoxypyrazine
      Not Available Novochemy [NC-35098]
    • Safety:

      20/21/22 Novochemy [NC-35098]
      20/21/36/37/39 Novochemy [NC-35098]
      GHS07; GHS09 Novochemy [NC-35098]
      H332; H403 Novochemy [NC-35098]
      P332+P313; P305+P351+P338 Novochemy [NC-35098]
      R52/53 Novochemy [NC-35098]
      TBC SynQuest 4H56-1-873
      Warning Novochemy [NC-35098]
  • Gas Chromatography
    • Retention Index (Kovats):

      1204 (estimated with error: 89) NIST Spectra mainlib_239661, replib_53398
    • Retention Index (Normal Alkane):

      1155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 24168705; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1159 (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: 24168705; 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
      1173 (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: 24168705; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri
      1176 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)=> 20C/min => 80C => 25C/min => 250C (3 min); CAS no: 24168705; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J., The effect of wine matrix ingredients on 3-alkyl-2-methoxypyrazines measurements by headspace solid-phase microextraction (HS-SPME), Master's Thesis, Virginia Tech., Blacksburg, Va., 2003, 30.) NIST Spectra nist ri
      1180 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 10C/min => 80C => 20C/min => 230C (5min); CAS no: 24168705; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J.; McNair, H.M.; Zoecklein, B.W., Measurement of 3-alkyl-2-methoxypyrazine by headspace solid-phase microextraction in spiked model wines, Am. J. Enol. Vitic, 53(4), 2002, 285-288., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)=> 20C/min => 80C => 25C/min => 250C (3 min); CAS no: 24168705; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J., The effect of wine matrix ingredients on 3-alkyl-2-methoxypyrazines measurements by headspace solid-phase microextraction (HS-SPME), Master's Thesis, Virginia Tech., Blacksburg, Va., 2003, 30.) NIST Spectra nist ri
      1175 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 24168705; Active phase: RTX-5; Data type: Normal alkane RI; Authors: Masanetz, C.; Guth, H.; Grosch, W., Fishy and hay-like off-flavours of dry spinach, Z. Lebensm. Unters. Forsch. A, 206, 1998, 108-113.) NIST Spectra nist ri
      1179 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 24168705; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., A simple method for collection of volatile metabolites from fungi based on diffusive sampling from Petri dishes, J. Microbiol. Methods, 19, 1994, 297-305., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 24168705; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Comparison of different methods for collection of volatile chemical markers from fungi, J. Microbiol. Methods, 24, 1995, 135-144.) NIST Spectra nist ri
      1162 (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: 40 C; End T: 200 C; CAS no: 24168705; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Gallois, A.; Grimont, P.A.D., Pyrazines responsible for the potatolike odor produced by some Serratia and Cedecea strains, Appl. Environ. Microbiol., , 1985, 1048-1051.) NIST Spectra nist ri
      1503 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 24168705; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C., Volatile compounds from Haplophyllum myrtifolium, Chem. Nat. Compd. (Engl. Transl.), 37(5), 2001, 442-444.) NIST Spectra nist ri
      1494 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 30C (1.5min)=>3C/min =>120C =>10C/min =>220C (3.5min); CAS no: 24168705; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E., Aroma volatiles of blanched green peas (Pisum sativum L.), J. Agric. Food Chem., 46(9), 1998, 3727-3734.) NIST Spectra nist ri
      1500 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 2C/min =>150C=> 10C/min =>250C; CAS no: 24168705; Active phase: CP-Wax 52CB; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P., Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages, J. Agric. Food Chem., 42(4), 1994, 977-983.) NIST Spectra nist ri
      1481.7 (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: 24168705; 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
      1475 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 24168705; Active phase: Carbowax 20M; 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
    • Retention Index (Linear):

      1151 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24168705; Active phase: PONA; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1172 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 24168705; Active phase: DB-5; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri
      1173 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 24168705; Active phase: DB-5; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J., Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data, J. Agric. Food Chem., 53, 2005, 5682-5690.) NIST Spectra nist ri
      1167 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 24168705; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180.) NIST Spectra nist ri
      1509 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min =>100C6C/min =>136C =>3C/min =>220C (10min); CAS no: 24168705; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri
      1514 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=> 4C/min=> 100C=> 6C/min=>200C; CAS no: 24168705; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J., Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data, J. Agric. Food Chem., 53, 2005, 5682-5690.) NIST Spectra nist ri
      1503 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 24168705; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1492 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 24168705; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1510 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C =>6C/min =>180C 20C/min => 240C(10min); CAS no: 24168705; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 211, 2000, 175-180.) 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: 230.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 77.2±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.67
ACD/KOC (pH 5.5): 412.81
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.67
ACD/KOC (pH 7.4): 412.83
Polar Surface Area: 35 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 166.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Modified Grain method)
    Subcooled liquid VP: 0.0532 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):  229.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6492.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.5100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 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):  7.09 Pa (0.0532 mm Hg)
  Log Koa (Koawin est  ): 6.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  8.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7516 E-12 cm3/molecule-sec
      Half-Life =     1.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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 = 1.505 (BCF = 31.99)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      186.8  hours   (7.783 days)
    Half-Life from Model Lake :       2146  hours   (89.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            33.1         1000       
   Water     20              900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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