ChemSpider 2D Image | 2-methylbut-2-enoic acid | C5H8O2

2-methylbut-2-enoic acid

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID6404

More details:

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

(2E)-2-Methyl-2-butenoic acid [ACD/IUPAC Name]
(2E)-2-Methyl-2-butensäure [German] [ACD/IUPAC Name]
13201-46-2 [RN]
236-167-3 [EINECS]
2-butenoic acid, 2-methyl-
2-Butenoic acid, 2-methyl-, (2E)- [ACD/Index Name]
2-methyl-(E)-2-butenoic acid
2-methylbut-2-enoic acid
Acide (2E)-2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
α,β-dimethyl acrylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      934 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 13201462; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G., SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub., Eur. Food Res. Technol., 213, 2001, 18-21.) NIST Spectra nist ri
      1851 (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: 13201462; 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
      1808 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=> 4C/min => 220C(10min) => 1C/min =>240C; CAS no: 13201462; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.M.; Subramoney, S.; van Vuuren, S.F.; Baser, K.H.C.; Demirci, B., The composition, geographical variation and antimicrobial activity of Lippia javanica (Verbenaceae) leaf essential oils, J. Ethnopharmacol., 96, 2005, 271-277.) NIST Spectra nist ri
      1835 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 13201462; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri

    • Retention Index (Linear):

      921 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 250 0C; CAS no: 13201462; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) 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: 198.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.9±6.0 kJ/mol
Flash Point: 95.9±9.6 °C
Index of Refraction: 1.451
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 31.92
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 99.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.448  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  1.33E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.212 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.845e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22010 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-007  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -4.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3425  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6025
   Biowin6 (MITI Non-Linear Model):   0.6979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7902
 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):  28.3 Pa (0.212 mm Hg)
  Log Koa (Koawin est  ): 5.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  2.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-006 
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2070 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.113 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): 6.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      812.4  hours   (33.85 days)
    Half-Life from Model Lake :       8947  hours   (372.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           2.56         1000       
   Water     37.7            208          1000       
   Soil      61.7            416          1000       
   Sediment  0.0798          1.87e+003    0          
     Persistence Time: 247 hr

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