ChemSpider 2D Image | 3,4-Dimethylthiophene | C6H8S

3,4-Dimethylthiophene

  • Molecular FormulaC6H8S
  • Average mass112.193 Da
  • Monoisotopic mass112.034668 Da
  • ChemSpider ID71421

More details:






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

3,4-Dimethylthiophen [German] [ACD/IUPAC Name]
3,4-Dimethylthiophene [ACD/IUPAC Name]
3,4-Diméthylthiophène [French] [ACD/IUPAC Name]
632-15-5 [RN]
T5SJ C1 D1 [WLN]
Thiophene, 3,4-dimethyl- [ACD/Index Name]
"3,4-DIMETHYLTHIOPHENE"|"3,4-DIMETHYLTHIOPHENE"
[632-15-5]
3,4 - Dimethylthiophene
3,4-dimethyl thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96Q084Q43E [DBID]
CCRIS 4693 [DBID]
UNII:96Q084Q43E [DBID]
UNII-96Q084Q43E [DBID]
ZINC02383464 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14328]
    • Safety:

      20/21/22 Novochemy [NC-14328]
      20/21/36/37/39 Novochemy [NC-14328]
      GHS07; GHS09 Novochemy [NC-14328]
      H332; H403 Novochemy [NC-14328]
      P309+P311; P211; P242 Novochemy [NC-14328]
      R52/53 Novochemy [NC-14328]
      Warning Novochemy [NC-14328]
  • Gas Chromatography
    • Retention Index (Kovats):

      884 (estimated with error: 46) NIST Spectra mainlib_122089, replib_197574
    • Retention Index (Normal Alkane):

      889 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 632155; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      882 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 150 C; CAS no: 632155; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998., 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: 0 C; End T: 300 C; Start time: 5 min; CAS no: 632155; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., 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: 50 C; End T: 300 C; CAS no: 632155; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      885 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 632155; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      867 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 150 C; CAS no: 632155; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanum, T.; Sinha, N.K.; Guyer, D.E.; Cash, J.N., Pyruvate and flavor development in macerated onions (Allium cepa L.) by .gamma.-glutamyl transpeptidase and exogenous C-S lyase, Food Chem., 54, 1995, 183-188.) NIST Spectra nist ri
      870 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 632155; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Miki, Y.; Sugimoto, Y.; Yamadaya, S., Synthesis and GC-MS analysis of alkylthiophenes, Nippon Kagaku Kaishi, 1, 1993, 79-85.) NIST Spectra nist ri
      883 (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: 0 C; End T: 300 C; Start time: 5 min; CAS no: 632155; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., 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: 50 C; End T: 300 C; CAS no: 632155; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      888 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; CAS no: 632155; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 40, 1992, 842-845.) NIST Spectra nist ri
      892.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; Start time: 10 min; CAS no: 632155; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Balandrin, M.F.; Lee, S.M.; Klocke, J.A., Biologically active volatile organosulfur compounds from seeds of the neem tree, Azadirachta indica (Meliaceae), J. Agric. Food Chem., 36, 1988, 1048-1054.) NIST Spectra nist ri
      1248.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 632155; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS (60-80 mesh); Data type: Normal alkane RI; Authors: Brodnitz, M.H.; Pollock, C.L.; Vallon, P.P., Flavor components of onion oil, J. Agric. Food Chem., 17(4), 1969, 760-763.) NIST Spectra nist ri
    • Retention Index (Linear):

      883.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; CAS no: 632155; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Farkas, P.; Hradsky, P.; Kovac, M., Novel flavour components identified in the steamn distillate of onion (Allium cepa L.), Z. Lebensm. Unters. Forsch., 195, 1992, 459-462.) NIST Spectra nist ri
      885 (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: 260 C; CAS no: 632155; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the distilled oils of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (Allium fistulosum L. variety Caespitosum), J. Agric. Food Chem., 40, 1992, 111-117.) NIST Spectra nist ri
      898 (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: 260 C; CAS no: 632155; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the solvent extracts of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (A. fistulosum L. variety caepitosum), J. Agric. Food Chem., 40(10), 1992, 1906-1910.) NIST Spectra nist ri
      888 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 632155; Active phase: OV-1; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Analysis of leek volatiles by headspace condensation, J. Agric. Food Chem., 24(6), 1976, 1147-1152.) NIST Spectra nist ri
      887 (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; CAS no: 632155; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 632155; Active phase: OV-1; Carrier gas: N2; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Volatile flavor components of leek, J. Agric. Food Chem., 24(2), 1976, 336-341.) NIST Spectra nist ri
      890 (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: 632155; 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
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 632155; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aromdee, C.; Sriubolmas, N., Essential oil of the flowers of Azadirachta indica (Meliaceae), Songklanakarin J. Sci. Technol., 28(1), 2006, 115-119.) NIST Spectra nist ri
      1253 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 632155; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds during long-term frozen storage of unblanched leek (Allium ampeloprasum Var. Bulga) as affected by packaging atmosphere and slice thickness, J. Agric. Food Chem., 52, 2004, 1234-1240., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 632155; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 632155; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) 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: 146.5±9.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 26.7±4.9 °C
Index of Refraction: 1.527
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.51
ACD/KOC (pH 5.5): 671.70
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.51
ACD/KOC (pH 7.4): 671.70
Polar Surface Area: 28 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 111.5±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  351.5
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -0.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.5353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0946
     BioHC Half-Life (days)     :  12.4335

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  319 Pa (2.39 mm Hg)
  Log Koa (Koawin est  ): 3.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-009 
       Octanol/air (Koa) model:  1.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-007 
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  1.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7701 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 1.539 (BCF = 34.59)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00357 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.255  hours
    Half-Life from Model Lake :      102.5  hours   (4.271 days)

 Removal In Wastewater Treatment:
    Total removal:              59.89  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:               56.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.86            8.34         1000       
   Water     33              360          1000       
   Soil      62.6            720          1000       
   Sediment  0.468           3.24e+003    0          
     Persistence Time: 194 hr




                    

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