ChemSpider 2D Image | 3134 | C7H11NS

3134

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID56469

More details:






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

18640-74-9 [RN]
2-(2-Methylpropyl)-1,3-thiazole
2-(2-Methylpropyl)thiazole
242-470-1 [EINECS]
2-Isobutyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isobutyl-1,3-thiazole [ACD/IUPAC Name]
2-Isobutyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Isobutylthiazole
3134
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7N03TDY75D [DBID]
193682_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3134 [DBID]
NCGC00091727-01 [DBID]
NSC 290430 [DBID]
NSC290430 [DBID]
UNII:7N03TDY75D [DBID]
UNII-7N03TDY75D [DBID]
W313408_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; odour of tomato leaves Food and Agriculture Organization of the United Nations 2-Isobutylthiazole
      Not Available Novochemy [NC-34248]
    • Safety:

      20/21/22 Novochemy [NC-34248]
      20/21/36/37/39 Novochemy [NC-34248]
      26-37 Alfa Aesar A13759
      3 Alfa Aesar A13759
      36/37/38 Alfa Aesar A13759
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13759
      GHS07 Biosynth Q-100222
      GHS07; GHS09 Novochemy [NC-34248]
      H226-H315-H319-H335 Alfa Aesar A13759
      H315; H319; H335 Biosynth Q-100222
      H332; H403 Novochemy [NC-34248]
      Irritant SynQuest 7H70-1-28
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13759
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100222
      P332+P313; P305+P351+P338 Novochemy [NC-34248]
      R52/53 Novochemy [NC-34248]
      Warning Alfa Aesar A13759
      Warning Biosynth Q-100222
      Warning Novochemy [NC-34248]
    • Chemical Class:

      A 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurre nt, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. ChEBI CHEBI:133683
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 89) NIST Spectra mainlib_118621, replib_160547, replib_285088, replib_249176
    • Retention Index (Normal Alkane):

      1010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 18640749; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      1020 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18640749; 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
      1013 (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: 4 K/min; Start T: 30 C; End T: 200 C; End time: 5 min; Start time: 25 min; CAS no: 18640749; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Ling, L.C.; Turnbaugh, J.G., Quantitative and sensory studies on tomato paste volatiles, J. Agric. Food Chem., 38(1), 1990, 336-340.) NIST Spectra nist ri
      1017.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18640749; Active phase: SE-30; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri
      1043 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18640749; Active phase: DB-5; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004.) NIST Spectra nist ri
      1406 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 18640749; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      1404 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18640749; 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
      1402 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18640749; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri
    • Retention Index (Linear):

      1010 (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: 18640749; 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
      1396 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 18640749; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1378 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>150C =>5C/min =>250C(10 min); CAS no: 18640749; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>3C/min=>150C => 5C/min => 250C (10min); CAS no: 18640749; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) 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: 182.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 57.8±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.26
ACD/KOC (pH 5.5): 454.15
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.46
ACD/KOC (pH 7.4): 456.60
Polar Surface Area: 41 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 138.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.399  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  255.2
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -3.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.8292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2029
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1984
 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):  48.5 Pa (0.364 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-008 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3484 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.5
      Log Koc:  2.903 

 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 = 1.564 (BCF = 36.63)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.57  hours   (2.982 days)
    Half-Life from Model Lake :      880.4  hours   (36.68 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            34.9         1000       
   Water     24.8            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.371           3.24e+003    0          
     Persistence Time: 464 hr




                    

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