ChemSpider 2D Image | 3-Methylthiophene-2-aldehyde | C6H6OS

3-Methylthiophene-2-aldehyde

  • Molecular FormulaC6H6OS
  • Average mass126.176 Da
  • Monoisotopic mass126.013931 Da
  • ChemSpider ID72199

More details:

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

227-418-8 [EINECS]
2-Thiophenecarboxaldehyde, 3-methyl- [ACD/Index Name]
3-Methyl-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
3-Methyl-2-thiophenecarbaldehyde [ACD/IUPAC Name]
3-Méthyl-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
3-Methyl-2-thiophenecarboxaldehyde
3-Methylthiophen-2-carbaldehyd
3-Methylthiophene-2-aldehyde
3-Methylthiophene-2-carbaldehyde
3-Methylthiophene-2-carboxaldehyde
More...

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

MFCD00005430 [DBID]
164135_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00157152 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1072 (estimated with error: 89) NIST Spectra mainlib_343061, replib_117980
      1086 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 5834162; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 5834162; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      1761 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 5834162; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1095.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 5834162; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1092.1 (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: 225 C; Start time: 5 min; CAS no: 5834162; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: MacLeod, G.; Ames, J.M., Gas chromatography-mass spectrometry of the volatile components of cooked Scorzonera, Phytochemistry, 30(3), 1991, 883-888.) NIST Spectra nist ri
      1104 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 5834162; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri

    • Retention Index (Linear):

      1081 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 5834162; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      1083 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 5834162; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      1090 (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: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 5834162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 1145-1148., 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: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 5834162; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 42(7), 1993, 1167-1170, In original 1224-1227.) NIST Spectra nist ri
      1089 (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: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 5834162; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      1092 (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: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 5834162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 760-763.) NIST Spectra nist ri
      1133 (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: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 5834162; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      1105 (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: 5834162; 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
      1126 (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: 20 min; Start time: 5 min; CAS no: 5834162; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri
      1140 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 5834162; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132.) NIST Spectra nist ri
      1109 (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: 5834162; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      1134 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 5834162; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      1121 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 5834162; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1797 (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: 5834162; 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
      1815 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min)=>fast=>60C(5min)=>4C/min=>220C(20min); CAS no: 5834162; Active phase: CP-Wax 52CB; Phase thickness: 0.21 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) NIST Spectra nist ri
      1765 (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: 50 C; End T: 200 C; CAS no: 5834162; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      1813 (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: 200 C; End time: 10 min; Start time: 5 min; CAS no: 5834162; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri
      1814 (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: 200 C; End time: 10 min; Start time: 5 min; CAS no: 5834162; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 216.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.593
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 210.97
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.40
ACD/KOC (pH 7.4): 210.97
Polar Surface Area: 45 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 106.9±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Modified Grain method)
    Subcooled liquid VP: 0.19 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):  1600
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4541.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0268
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8061
   Biowin6 (MITI Non-Linear Model):   0.8979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 5.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  8.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  7.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2068 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.29
      Log Koc:  1.467 

 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 = 0.900 (BCF = 7.94)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.84  hours   (3.452 days)
    Half-Life from Model Lake :      997.9  hours   (41.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             10.2         1000       
   Water     30.7            360          1000       
   Soil      68              720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 415 hr

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