Prenylthiol C5H10S structure

Flashcard maker : Roman Peck

C5H10S structure
Molecular Formula C5H10S
Average mass 102.198 Da
Density 0.9±0.1 g/cm3
Boiling Point 126.1±9.0 °C at 760 mmHg
Flash Point 45.7±8.9 °C
Molar Refractivity 33.0±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 25.5±3.0 dyne/cm
Molar Volume 118.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      128-135 °C Food and Agriculture Organization of the United Nations 3-Methyl-2-butene-1-thiol
      125.5-127 °C FooDB FDB008136
    • Experimental Refraction Index:

      1.483-1.493 Food and Agriculture Organization of the United Nations 3-Methyl-2-butene-1-thiol
  • Miscellaneous
    • Appearance:

      Clear colourless liquid Food and Agriculture Organization of the United Nations 3-Methyl-2-butene-1-thiol
  • 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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