ChemSpider 2D Image | 2-Hexylthiophene | C10H16S

2-Hexylthiophene

  • Molecular FormulaC10H16S
  • Average mass168.299 Da
  • Monoisotopic mass168.097275 Da
  • ChemSpider ID79205

More details:






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

18794-77-9 [RN]
242-579-4 [EINECS]
2-Hexylthiophen [German] [ACD/IUPAC Name]
2-Hexylthiophene [ACD/IUPAC Name]
2-Hexylthiophène [French] [ACD/IUPAC Name]
2-n-Hexylthiophene
MFCD00022535 [MDL number]
T5SJ B6 [WLN]
Thiophene, 2-hexyl- [ACD/Index Name]
[18794-77-9]
More...

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

82479467Q1 [DBID]
CCRIS 4693 [DBID]
UNII:82479467Q1 [DBID]
UNII-82479467Q1 [DBID]
ZINC02164365 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to pale yellow liquid; Meat-like aroma Food and Agriculture Organization of the United Nations 2-Hexylthiophene
      Not Available Novochemy [NC-29624]
    • Safety:

      20/21/22 Novochemy [NC-29624]
      20/21/36/37/39 Novochemy [NC-29624]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12652
      GHS07; GHS09 Novochemy [NC-29624]
      H332; H403 Novochemy [NC-29624]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29624]
      R52/53 Novochemy [NC-29624]
      Warning Novochemy [NC-29624]
  • Gas Chromatography
    • Retention Index (Kovats):

      1292 (estimated with error: 46) NIST Spectra mainlib_249607, replib_21987, replib_34595, replib_285346
    • Retention Index (Normal Alkane):

      1256 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18794779; 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
      1245 (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: 18794779; 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: 18794779; 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
      1564 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18794779; 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
    • Retention Index (Linear):

      1247 (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: 18794779; 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
      1246 (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: 18794779; 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
      1274 (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: 18794779; 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
      1280 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 5 min; CAS no: 18794779; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mandin, O.; Duckham, S.C.; Ames, J.M., Volatile compounds from potato-like model systems, J. Agric. Food Chem., 47, 1999, 2355-2359.) NIST Spectra nist ri
      1532 (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: 18794779; 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
      1544 (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: 18794779; 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
      1545 (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: 18794779; 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: 0.9±0.1 g/cm3
Boiling Point: 222.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 62.5±3.3 °C
Index of Refraction: 1.505
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2520.32
ACD/KOC (pH 5.5): 9470.17
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2520.32
ACD/KOC (pH 7.4): 9470.17
Polar Surface Area: 28 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 177.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0422  (Modified Grain method)
    Subcooled liquid VP: 0.0476 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):  4.831
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.4110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1347
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4827
     BioHC Half-Life (days)     :  30.3861

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 5.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3847 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.381  hours
    Half-Life from Model Lake :      123.8  hours   (5.16 days)

 Removal In Wastewater Treatment:
    Total removal:              90.84  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    51.97  percent
    Total to Air:               38.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            8.45         1000       
   Water     14.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  10.9            3.24e+003    0          
     Persistence Time: 433 hr




                    

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