ChemSpider 2D Image | Prenylthiol | C5H10S

Prenylthiol

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID129292

More details:






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

2-Butene-1-thiol, 3-methyl- [ACD/Index Name]
3-Methyl-1-mercapto-2-butene
3-Methyl-2-buten-1-thiol [ACD/IUPAC Name]
3-Methyl-2-buten-1-thiol [German] [ACD/IUPAC Name]
3-Methyl-2-butene-1-thiol [ACD/IUPAC Name]
3-Méthyl-2-butène-1-thiol [French] [ACD/IUPAC Name]
3-Methylbut-2-ene-1-thiol
5287-45-6 [RN]
Prenyl mercaptan
Prenylthiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FDG262156U [DBID]
UNII:FDG262156U [DBID]
UNII-FDG262156U [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      807 (estimated with error: 46) NIST Spectra mainlib_292871, replib_99450
    • Retention Index (Normal Alkane):

      804 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C =>20C/min =>85C=>1C/min =>145C=>3C/min =>250C; CAS no: 5287456; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 54, 2006, 7227-7234.) NIST Spectra nist ri
      807 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min =>85C =>1C/min =>145C =>3C/min =>250C(30min); CAS no: 5287456; Active phase: CP-Sil5 CB MS; Carrier gas: N2; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Callemien, D.; Dasnoy, S.; Collin, S., Identification of a stale-beer-like odorant in extracts of naturally aged beer, J. Agric. Food Chem., 54, 2006, 1409-1413., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C =>2C/min =>130C =>4C/min =>250C (25min); CAS no: 5287456; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471.) NIST Spectra nist ri
      808 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 5287456; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 5287456; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068.) NIST Spectra nist ri
      823 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>4C/min =>150C =>8C/min =>250C (15min); CAS no: 5287456; Active phase: BP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Helsper, J.P.F.G.; Bucking, M.; Muresan, S.; Blaas, J.; Wietsma, W.A., Identification of the volatile component(s) causing the characteristic foxy odor in various cultivars of Fritillaria imperialis L. (Liliaceae), J. Agric. Food Chem., 54, 2006, 5087-5091.) NIST Spectra nist ri
      1112 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 36C =>20C/min =>85C=>1C/min =>145C=>3C/min =>250C; CAS no: 5287456; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 54, 2006, 7227-7234., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 5287456; Active phase: CP-Wax 58CB; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 5287456; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068.) NIST Spectra nist ri
      1111 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 5287456; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri
      1122 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 5287456; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471.) NIST Spectra nist ri
      1087 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; End time: 15 min; Start time: 5 min; CAS no: 5287456; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isogai, A.; Utsunomiya, H.; Kanda, R.; Iwata, H., Changes in the Aroma Compounds of Sake during Aging, J. Agric. Food Chem., 53, 2005, 4118-4123.) NIST Spectra nist ri
      1098 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 5287456; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Akiyama, M.; Murakami, K.; Ohtani, N.; Iwatsuki, K.; Sotoyama, K.; Wada, A.; Tokuno, K.; Iwabuchi, H.; Tanaka, K., Analysis of volatile compounds released during the grinding of roasted coffee beans using solid-phase microextraction, J. Agric. Food Chem., 51, 2003, 1961-1969.) NIST Spectra nist ri
    • Retention Index (Linear):

      808 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>6C/min =>180C =>20C/min =>280C; CAS no: 5287456; Active phase: SPB-5; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks, J. Agric. Food Chem., 55, 2007, 5754-5760.) NIST Spectra nist ri
      818 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min =>180C=>20C/min =>230C(10min); CAS no: 5287456; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) NIST Spectra nist ri
      833 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min =>180C=>20C/min =>230C(10min); CAS no: 5287456; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) NIST Spectra nist ri
      821 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>60C(2min)=>2C/min=>220C; CAS no: 5287456; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Holscher, W.; Vitzthum, O.G.; Steinhart, H., Prenyl alcohol - source for odorants in roasted coffee, J. Agric. Food Chem., 40, 1992, 655-658.) NIST Spectra nist ri
      1112 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>5C/min =>240C; CAS no: 5287456; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks, J. Agric. Food Chem., 55, 2007, 5754-5760.) NIST Spectra nist ri
      1100 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>60C(2min) =>6C/min =>180C=>20C/min =>230C(10min); CAS no: 5287456; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) NIST Spectra nist ri
      1098 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>60C(2min)=>2C/min=>220C; CAS no: 5287456; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Holscher, W.; Vitzthum, O.G.; Steinhart, H., Prenyl alcohol - source for odorants in roasted coffee, J. Agric. Food Chem., 40, 1992, 655-658.) 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: 126.1±9.0 °C at 760 mmHg
Vapour Pressure: 14.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 45.7±8.9 °C
Index of Refraction: 1.469
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.04
ACD/KOC (pH 5.5): 378.42
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.00
ACD/KOC (pH 7.4): 377.80
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 118.5±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  718.8
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -0.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.5181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  1.16E+003 Pa (8.68 mm Hg)
  Log Koa (Koawin est  ): 3.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-009 
       Octanol/air (Koa) model:  2.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-008 
       Mackay model           :  2.07E-007 
       Octanol/air (Koa) model:  2.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9572 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.288 (BCF = 19.41)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00843 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.102  hours
    Half-Life from Model Lake :      96.79  hours   (4.033 days)

 Removal In Wastewater Treatment:
    Total removal:              77.04  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               75.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.549           0.486        1000       
   Water     63.2            360          1000       
   Soil      35.8            720          1000       
   Sediment  0.501           3.24e+003    0          
     Persistence Time: 99.2 hr




                    

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