ChemSpider 2D Image | 2-Isopropyl-4-methylthiazole | C7H11NS

2-Isopropyl-4-methylthiazole

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID55688

More details:

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

1209894 [Beilstein]
15679-13-7 [RN]
239-758-4 [EINECS]
2-Isopropyl-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isopropyl-4-methyl-1,3-thiazole [ACD/IUPAC Name]
2-Isopropyl-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Isopropyl-4-methylthiazole [ACD/IUPAC Name]
4-Methyl-2-(1-methylethyl)thiazole
T5N CSJ BY1&1 E1 [WLN]
Thiazole, 2-isopropyl-4-methyl- [ACD/Index Name]
More...

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

NQF7JO3MUP [DBID]
3555 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3555 [DBID]
UNII:NQF7JO3MUP [DBID]
UNII-NQF7JO3MUP [DBID]
W355518_ALDRICH [DBID]
ZINC01081496 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colourless to pale yellow liquid; green, herbaceous, vegetable, earthy odour Food and Agriculture Organization of the United Nations 2-Isopropyl-4-methylthiazole

    • Safety:

      23-26-37-60 Alfa Aesar A13532
      3 Alfa Aesar A13532
      36/37/38 Alfa Aesar A13532
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13532
      H226-H315-H319-H335 Alfa Aesar A13532
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13532
      Warning Alfa Aesar A13532

    • Chemical Class:

      A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Al so used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (<ital>Durio zibethinus</ital>), red tomatoes, yeast extract, coriander seed oil, and r oast meats. ChEBI CHEBI:133679
      A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Al so used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. ChEBI CHEBI:133679
  • Gas Chromatography

    • Retention Index (Kovats):

      1057 (estimated with error: 89) NIST Spectra mainlib_237118, replib_249172, replib_30768

    • Retention Index (Normal Alkane):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679137; 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
      1021 (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: 40 C; End T: 300 C; CAS no: 15679137; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1022 (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: 40 C; End T: 300 C; CAS no: 15679137; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1339 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679137; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 180.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 58.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.79
ACD/KOC (pH 5.5): 421.66
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.32
Polar Surface Area: 41 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 138.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.364  (Modified Grain method)
    Subcooled liquid VP: 0.364 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):  228.5
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  553.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3327
   Biowin6 (MITI Non-Linear Model):   0.3051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1284
 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  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-008 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8087 E-12 cm3/molecule-sec
      Half-Life =     1.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.851 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    :  717.6
      Log Koc:  2.856 

 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 = 1.607 (BCF = 40.47)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.86  hours   (3.577 days)
    Half-Life from Model Lake :       1036  hours   (43.18 days)

 Removal In Wastewater Treatment:
    Total removal:               6.12  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.55  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             37.7         1000       
   Water     19.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.434           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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