ChemSpider 2D Image | 4,5-dimethyloxazole | C5H7NO

4,5-dimethyloxazole

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID28059

More details:






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

20662-83-3 [RN]
4,5-Dimethyl-1,3-oxazol [German] [ACD/IUPAC Name]
4,5-Dimethyl-1,3-oxazole [ACD/IUPAC Name]
4,5-Diméthyl-1,3-oxazole [French] [ACD/IUPAC Name]
4,5-dimethyloxazole
Oxazole, 4,5-dimethyl- [ACD/Index Name]
"4,5-DIMETHYL-1,3-OXAZOLE"
"4,5-DIMETHYL-1,3-OXAZOLE"|"4,5-DIMETHYL-1,3-OXAZOLE"
[20662-83-3] [RN]
4-(benzyloxy)-2,3-dihydroinden-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      770 (estimated with error: 89) NIST Spectra mainlib_903
      765 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V.; Schenderjuk, V.V., Retentions of alkyloxazoles and alkythiazoles and their prediction based on non-linear additivity concepts in gas chromatography, J. Chromatogr., 552, 1991, 1-12.) NIST Spectra nist ri
      763 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Use of a principle of non-additivity of sorption energies for calculation of retention indices of alkyloxazoles in capillary chromatography, Zh. Anal. Khim., 44, 1989, 2037-2042., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
      1145 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V.; Schenderjuk, V.V., Retentions of alkyloxazoles and alkythiazoles and their prediction based on non-linear additivity concepts in gas chromatography, J. Chromatogr., 552, 1991, 1-12.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 20662833; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 39(2), 1991, 370-373.) NIST Spectra nist ri
      1158 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
      1153 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 47 m; Column type: Capillary; Start T: 110 C; CAS no: 20662833; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Use of a principle of non-additivity of sorption energies for calculation of retention indices of alkyloxazoles in capillary chromatography, Zh. Anal. Khim., 44, 1989, 2037-2042.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      755 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 20662833; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      757.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: -30 C; End T: 250 C; Start time: 3 min; CAS no: 20662833; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Vercellotti, J.R.; Kuan, J.-C.W.; Liu, R.H.; Legendre, M.G.; St Angelo, A.J.; Dupuy, H.P., Analysis of volatile heteroatomic meat flavor principles by purge-and-trap/gas chromatography-mass spectrometry, J. Agric. Food Chem., 35(6), 1987, 1030-1035.) NIST Spectra nist ri
      1151 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 20662833; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 20662833; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1163 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 20662833; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 20662833; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Eiserich, J.P.; Macku, C.; Shibamoto, T., Volatile antioxidants formed from an L-cysteine/D-glucose Maillard model system, J. Agric. Food Chem., 40(10), 1992, 1982-1988.) NIST Spectra nist ri
      1139 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 20662833; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1140 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 20662833; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1141 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 20662833; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
    • Retention Index (Linear):

      769 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=> 3C/min => 209C=>20C/min => 280C; CAS no: 20662833; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lu, C.-Y.; Hao, Z.; Payne, R.; Ho, C.-T., Effects of water content on volatile generation and peptide degradation in the Maillard reaction of glycine, diglycine, and triglycine, J. Agric. Food Chem., 53, 2005, 6443-6447.) NIST Spectra nist ri
      796 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 20662833; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      750 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 20662833; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      761 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 20662833; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      771 (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: 4 K/min; Start T: 60 C; End T: 250 C; CAS no: 20662833; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822.) NIST Spectra nist ri
      760 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 20662833; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      1142 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 20662833; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 20662833; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) 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: 117.8±9.0 °C at 760 mmHg
Vapour Pressure: 20.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 34.6±14.6 °C
Index of Refraction: 1.449
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 64.54
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 64.56
Polar Surface Area: 26 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 98.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9083
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -3.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99E+003 Pa (14.9 mm Hg)
  Log Koa (Koawin est  ): 4.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-009 
       Octanol/air (Koa) model:  1.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-008 
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9468 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.308 (BCF = 2.033)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      68.33  hours   (2.847 days)
    Half-Life from Model Lake :      828.1  hours   (34.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            18.4         1000       
   Water     40.6            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 360 hr




                    

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