ChemSpider 2D Image | 2-Butylthiophene | C8H12S

2-Butylthiophene

  • Molecular FormulaC8H12S
  • Average mass140.246 Da
  • Monoisotopic mass140.065964 Da
  • ChemSpider ID66453

More details:






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

1455-20-5 [RN]
215-935-1 [EINECS]
2-Butylthiophen [German] [ACD/IUPAC Name]
2-Butylthiophene [ACD/IUPAC Name]
2-Butylthiophène [French] [ACD/IUPAC Name]
2-n-Butylthiophene
MFCD00022534 [MDL number]
T5SJ B4 [WLN]
Thiophene, 2-butyl- [ACD/Index Name]
[1455-20-5]
More...

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

CCRIS 6900 [DBID]
ZINC02004015 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      0 SynQuest 5H66-1-23
      3 Alfa Aesar A12740
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A12740
      H226 Alfa Aesar A12740
      H226 LKT Labs [B8176]
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A12740
      R10 LKT Labs [B8176]
      UN1993 LKT Labs [B8176]
      Warning Alfa Aesar A12740
  • Gas Chromatography
    • Retention Index (Kovats):

      1093 (estimated with error: 46) NIST Spectra mainlib_21157, replib_21158
    • Retention Index (Normal Alkane):

      1045 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1455205; Active phase: DB-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Soumaghi, M.H.S.; Amin, G.; Samadi, N., Chemical composition and antimicrobial activity of essential oil of Salvia spinosa L., Asian J. Plant Sci., 5(4), 2006, 654-656.) NIST Spectra nist ri
      1052 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1455205; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1048 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1455205; 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
      1040 (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: 1455205; 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: 1455205; 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
      1041 (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: 1455205; 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: 1455205; 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
      1069 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 1455205; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri
      1353 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1455205; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1356.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; CAS no: 1455205; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Wilson, R.A.; Mussinan, C.J.; Katz, I.; Sanderson, A., Isolation and identification of some sulfur chemicals present in pressure-cooked beef, J. Agric. Food Chem., 21(5), 1973, 873-876.) NIST Spectra nist ri
      1369.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; CAS no: 1455205; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Wilson, R.A.; Mussinan, C.J.; Katz, I.; Sanderson, A., Isolation and identification of some sulfur chemicals present in pressure-cooked beef, J. Agric. Food Chem., 21(5), 1973, 873-876.) NIST Spectra nist ri
    • Retention Index (Linear):

      1052 (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: 1455205; 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
      1041 (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: 1455205; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Volatile compounds formed from thermnal interaction of 2,4-decadienal with cysteine and glutathione, J. Agric. Food Chem., 37(4), 1989, 1016-1020.) NIST Spectra nist ri
      1072 (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: 1455205; 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
      1065 (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: 15 K/min; Start T: 60 C; End T: 280 C; Start time: 2 min; CAS no: 1455205; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S., Formation of 2-alkyl-(2H)-thiapyrans and 2-Alkylthiophenes in cooked beef and lamb, J. Agric. Food Chem., 48, 2000, 2420-2424.) NIST Spectra nist ri
      1351 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 1455205; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) NIST Spectra nist ri
      1336 (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: 1455205; 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
      1339 (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: 1455205; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.0±3.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 43.1±3.3 °C
Index of Refraction: 1.512
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.23
ACD/KOC (pH 5.5): 1686.54
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.23
ACD/KOC (pH 7.4): 1686.54
Polar Surface Area: 28 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 144.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.898  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  181.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.45
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -0.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.3992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0827
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3499
     BioHC Half-Life (days)     :  22.3806

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  109 Pa (0.816 mm Hg)
  Log Koa (Koawin est  ): 4.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  5.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-007 
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  4.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5586 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.252 (BCF = 178.7)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00756 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.3  hours
    Half-Life from Model Lake :      113.5  hours   (4.728 days)

 Removal In Wastewater Treatment:
    Total removal:              78.14  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    15.59  percent
    Total to Air:               62.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            9.31         1000       
   Water     20.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  1.79            3.24e+003    0          
     Persistence Time: 308 hr




                    

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