ChemSpider 2D Image | Sulfurol | C6H9NOS

Sulfurol

  • Molecular FormulaC6H9NOS
  • Average mass143.207 Da
  • Monoisotopic mass143.040482 Da
  • ChemSpider ID1104

More details:



Featured data source



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

137-00-8 [RN]
2-(4-Methyl-1,3-thiazol-5-yl)ethanol [ACD/IUPAC Name]
2-(4-Methyl-1,3-thiazol-5-yl)ethanol [German] [ACD/IUPAC Name]
2-(4-Méthyl-1,3-thiazol-5-yl)éthanol [French] [ACD/IUPAC Name]
2-(4-Methylthiazole-5-yl)ethanol
205-272-6 [EINECS]
4-Methyl-5-(β-hydroxyethyl)thiazole
4-Methyl-5-Thiazoleethanol
4-Methyl-5-thiazolylethanol
4-Methylthiazol-5ylethanol
More...

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

3204 [DBID]
3XYV4I47I8 [DBID]
MFCD00005339 [DBID]
190675_ALDRICH [DBID]
54405_FLUKA [DBID]
AI3-23391 [DBID]
AIDS019666 [DBID]
AIDS-019666 [DBID]
C04294 [DBID]
CCRIS 4693 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown liquid Novochemy [NC-30721]
      Colourless to pale yellow viscous oily liquid, may darken upon aging; beefy, nutty odour Food and Agriculture Organization of the United Nations 4-Methyl-5-thiazoleethanol
    • Safety:

      20/21/22 Novochemy [NC-30721]
      20/21/36/37/39 Novochemy [NC-30721]
      26-37 Alfa Aesar A13567
      36/37/38 Alfa Aesar A13567
      GHS02; GHS07; GHS09 Novochemy [NC-30721]
      GHS07 Biosynth Q-100145
      H315; H319; H335 Biosynth Q-100145
      H315-H319-H335 Alfa Aesar A13567
      H332; H403 Novochemy [NC-30721]
      IRRITANT Matrix Scientific 073632
      Irritant/Stench SynQuest 66979, 8H01-1-X2
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100145
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13567
      P332+P313; P305+P351+P338 Novochemy [NC-30721]
      R52/53 Novochemy [NC-30721]
      Warning Alfa Aesar A13567
      Warning Biosynth Q-100145
      Warning Novochemy [NC-30721]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13567
      Xi Abblis Chemicals AB1001223
    • Chemical Class:

      A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. ChEBI CHEBI:17957
    • Compound Source:

      Anacardium occidentale PlantCyc THZ
      Arabidopsis thaliana col PlantCyc THZ
      Glycine max PlantCyc THZ
      Hordeum vulgare subsp. vulgare PlantCyc THZ
      Micromonas pusilla CCMP1545 PlantCyc THZ
      Miscanthus sinensis PlantCyc THZ
      Nicotiana tabacum PlantCyc THZ
      Oryza sativa Japonica Group PlantCyc THZ
      Ostreococcus lucimarinus PlantCyc THZ
      Petunia axillaris PlantCyc THZ
      thiamine formation from pyrithiamine and oxythiamine (yeast) PlantCyc THZ
      thiamine salvage II PlantCyc THZ
      thiamine salvage IV (yeast) PlantCyc THZ
      Triticum aestivum PlantCyc THZ
      Triticum urartu PlantCyc THZ
      Zea mays subsp. mays PlantCyc THZ
    • Bio Activity:

      ATP + 5-(2-hydroxyethyl)-4-methylthiazole -> ADP + 4-methyl-5-(2-phosphooxyethyl)thiazole + H+ PlantCyc THZ
      oxythiamine + H2O -> 5-(2-hydroxyethyl)-4-methylthiazole + 5-(hydroxymethyl)-2-methyl-4(1H)-pyrimidinone + H+ PlantCyc THZ
      thiamine + H2O -> 5-(2-hydroxyethyl)-4-methylthiazole + 4-amino-2-methyl-5-pyrimidinemethanol + H+ PlantCyc THZ
  • Gas Chromatography
    • Retention Index (Kovats):

      1264 (estimated with error: 89) NIST Spectra mainlib_230644, replib_42405, replib_335028
    • Retention Index (Normal Alkane):

      1247 (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: 137008; 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
      1283 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 137008; 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
      1246 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 137008; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52.) NIST Spectra nist ri
      1241 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 137008; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Bertram, H.-J.; Hopp, R.; Silberzahn, W.; Sommer, H.; Werkhoff, P., Thermal generation of flavor compounds from thiamin and various amino acids, in Recent developments in flavor and fragrance chemistry. Proceedings of the 3rd International Haarmann & Reimer Symposium, Hopp,R.; Mori,K., ed(s), VCH Publishers, New York, 1992, 215-240., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 137008; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Bruning, J.; Emberger, R.; Kopsel, Ml; Kuhn, W.; Thielmann, T.; Werkhoff, P., Identification and formation of some selected sulfur-containing flavor compounds in various meat model systems, J. Agric. Food Chem., 38, 1990, 2027-2041.) NIST Spectra nist ri
      1271 (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: 2 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 137008; Active phase: HP-5; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique, in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s), 1998, 225-243.) NIST Spectra nist ri
      2275 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 137008; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
      2302 (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: 137008; 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
      2309 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 137008; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Bruning, J.; Emberger, R.; Kopsel, Ml; Kuhn, W.; Thielmann, T.; Werkhoff, P., Identification and formation of some selected sulfur-containing flavor compounds in various meat model systems, J. Agric. Food Chem., 38, 1990, 2027-2041.) NIST Spectra nist ri
    • Retention Index (Linear):

      2311 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 137008; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 272.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 109.7±23.2 °C
Index of Refraction: 1.564
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.08
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.37
Polar Surface Area: 61 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 118.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  135 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9081
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.5319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4058
 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):  0.228 Pa (0.00171 mm Hg)
  Log Koa (Koawin est  ): 9.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000475 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5366 E-12 cm3/molecule-sec
      Half-Life =     1.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 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 = -0.492 (BCF = 0.3219)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+006  hours   (1.286E+005 days)
    Half-Life from Model Lake : 3.367E+007  hours   (1.403E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00502         34.1         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr




                    

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