ChemSpider 2D Image | 3546 | C8H11N

3546

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID21105900

More details:



Featured data source



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

104-90-5 [RN]
203-250-0 [EINECS]
3546
5-Ethyl-2-methylpyridin [German] [ACD/IUPAC Name]
5-Ethyl-2-methylpyridine [ACD/IUPAC Name]
5-Éthyl-2-méthylpyridine [French] [ACD/IUPAC Name]
5-Ethyl-2-picoline
MFCD00006344 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 1984 [DBID]
WG205CGK3Y [DBID]
04470_FLUKA [DBID]
110051_ALDRICH [DBID]
AC-907/25014214 [DBID]
AI3-19225 [DBID]
BRN 0109269 [DBID]
CCRIS 4693 [DBID]
FEMA 3546 [DBID]
FEMA No. 3546 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Sharp penetrating aromatic aroma Food and Agriculture Organization of the United Nations 5-Ethyl-2-methylpyridine
      liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-07376]
    • Stability:

      Stable. Hygroscopic. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-07376]
      20/21/22-34 Alfa Aesar L06901
      20/21/36/37/39 Novochemy [NC-07376]
      6.1 Alfa Aesar L06901
      9-20-23-26-36/37/39-45-60 Alfa Aesar L06901
      9-20-26-36/37/39-45 Alfa Aesar L06901
      Corrosive SynQuest 3H32-1-2W
      CORROSIVE / HARMFUL Alfa Aesar L06901
      Danger Alfa Aesar L06901
      Danger Biosynth Q-200540
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L06901
      GHS05; GHS06 Biosynth Q-200540
      GHS07; GHS09 Novochemy [NC-07376]
      H301; H314; H331 Biosynth Q-200540
      H311-H331-H314-H302 Alfa Aesar L06901
      H332; H403 Novochemy [NC-07376]
      P260-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar L06901
      P261; P280; P305+P351+P338; P310 Biosynth Q-200540
      P332+P313; P305+P351+P338 Novochemy [NC-07376]
      R52/53 Novochemy [NC-07376]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/Harmful/Air Sensitive/Hygroscopic/Store under Argon SynQuest 3H32-1-2W
      Warning Novochemy [NC-07376]
  • Gas Chromatography
    • Retention Index (Kovats):

      1000 (estimated with error: 83) NIST Spectra mainlib_229129, replib_20509
      1038 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 104905; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW-DMCS; Data type: Kovats RI; Authors: Shatts, V.D.; Avots, A.A.; Belikov, V.A., Retention indices of alkylpyridines, Zh. Anal. Khim., 32(4), 1977, 631-638, In original 797-806.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104905; Active phase: SE-30; Data type: Normal alkane RI; Authors: Li, R.; Gao, S.-G.; Xiang, B.-R., Using improved BP neural network in predicting GC retention indices, Computers appl. chem. (Chinese), 17(1-2), 2000, 113-114.) NIST Spectra nist ri
      982 (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: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 104905; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      986 (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: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 104905; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      1023 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 104905; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables, J. Agric. Food Chem., 46, 1998, 4334-4340.) NIST Spectra nist ri
      1408 (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: 104905; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104905; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1409 (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: 40 C; End T: 190 C; End time: 10 min; Start time: 3 min; CAS no: 104905; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables, J. Agric. Food Chem., 46, 1998, 4334-4340.) NIST Spectra nist ri
      1413 (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; Start time: 2 min; CAS no: 104905; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1407 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104905; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1411 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104905; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
    • Retention Index (Linear):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 104905; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1408 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; CAS no: 104905; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formation. 1. Reaction of serine and threonine with sucrose under the conditions of coffee roasting and identification of new coffee aroma compounds, J. Agric. Food Chem., 35(3), 1987, 340-346.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 176.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 39.83
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.45
ACD/KOC (pH 7.4): 263.68
Polar Surface Area: 13 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 131.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70.9 deg C
    BP  (exp database):  178.3 deg C
    VP  (exp database):  1.43E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.803e+004
       log Kow used: 2.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L ( deg C)
        Exper. Ref:  GOE,GL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9798 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  GOE,GL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
   Exper Database: 1.90E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -3.110  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.6908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.2952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6177
 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):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 5.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  7.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  6.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4141 E-12 cm3/molecule-sec
      Half-Life =     4.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.3
      Log Koc:  2.223 

 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 = 1.140 (BCF = 13.82)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      35.04  hours   (1.46 days)
    Half-Life from Model Lake :      474.6  hours   (19.78 days)

 Removal In Wastewater Treatment:
    Total removal:               3.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.67            106          1000       
   Water     23.7            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 874 hr




                    

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