ChemSpider 2D Image | Methyl Tiglate | C6H10O2

Methyl Tiglate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID4481194
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Méthyl-2-buténoate de méthyle [French] [ACD/IUPAC Name]
(E)-2-Methyl-but-2-enoic acid methyl ester
229-575-8 [EINECS]
2-Butenoic acid, 2-methyl-, methyl ester [ACD/Index Name]
2-Butenoic acid, 2-methyl-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
Methyl (2E)-2-methylbut-2-enoate
Methyl Tiglate
Methyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
MFCD00016654 [MDL number]
More...

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

AI3-35988 [DBID]
BRN 1720455 [DBID]
NSC 55277 [DBID]
W501107_ALDRICH [DBID]
ZINC02033839 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidising agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10 Alfa Aesar A11964
      3 Alfa Aesar A11964
      43-60 Alfa Aesar A11964
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11964
      H226 Alfa Aesar A11964
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A11964
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11964
  • Gas Chromatography
    • Retention Index (Kovats):

      770 (estimated with error: 47) NIST Spectra mainlib_352567, mainlib_153119, replib_143721, replib_230641, replib_202027
    • Retention Index (Normal Alkane):

      873 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 41725900; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M., Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles, J. Agric. Food Chem., 48, 2000, 1167-1174.) NIST Spectra nist ri
      1184 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 41725900; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
    • Retention Index (Linear):

      1175 (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: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 41725900; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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: 123.4±9.0 °C at 760 mmHg
Vapour Pressure: 13.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.10
ACD/KOC (pH 5.5): 265.59
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.10
ACD/KOC (pH 7.4): 265.59
Polar Surface Area: 26 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 124.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  139 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3813
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7237
   Biowin6 (MITI Non-Linear Model):   0.8536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6957
 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):  816 Pa (6.12 mm Hg)
  Log Koa (Koawin est  ): 3.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  1.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9046 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.599 (BCF = 3.976)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.27  hours
    Half-Life from Model Lake :      125.3  hours   (5.219 days)

 Removal In Wastewater Treatment:
    Total removal:              13.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            2.57         1000       
   Water     42              360          1000       
   Soil      56.8            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 207 hr




                    

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