ChemSpider 2D Image | Crotonic acid | C4H6O2

Crotonic acid

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID552744
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-2-Butenoic acid [ACD/IUPAC Name]
(2E)-2-Butensäure [German] [ACD/IUPAC Name]
(2E)-But-2-enoic acid
107-93-7 [RN]
203-533-9 [EINECS]
2-Butenoic acid [ACD/IUPAC Name]
2-Butenoic acid, (2E)- [ACD/Index Name]
463-15-0 [RN]
901HZ602ZX
Acide (2E)-2-buténoïque [French] [ACD/IUPAC Name]
More...

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

113018_ALDRICH [DBID]
28010_FLUKA [DBID]
AI3-06287 [DBID]
BRN 1098434 [DBID]
BRN 1719943 [DBID]
C01771 [DBID]
CCRIS 4693 [DBID]
CHEBI:17217 [DBID]
CHEBI:36250 [DBID]
HSDB 2814 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36326]
    • Safety:

      20/21/22 Novochemy [NC-36326]
      20/21/36/37/39 Novochemy [NC-36326]
      20-26-36/37/39-45-60 Alfa Aesar A15765
      22-34 Alfa Aesar A15765
      8 Alfa Aesar A15765
      C Abblis Chemicals AB1002980
      Danger Alfa Aesar A15765
      Danger Biosynth Q-101243
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15765
      GHS05; GHS07 Biosynth Q-101243
      GHS07; GHS09 Novochemy [NC-36326]
      H302; H312; H314 Biosynth Q-101243
      H314-H302 Alfa Aesar A15765
      H332; H403 Novochemy [NC-36326]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15765
      P280; P305+P351+P338; P310 Biosynth Q-101243
      P305+P351+P338; P376; P270 Novochemy [NC-36326]
      Warning Novochemy [NC-36326]
      Xn Novochemy [NC-36326]
    • Chemical Class:

      A but-2-enoic acid with a <stereo>trans</stereo>- double bond at C-2. It has been isolated from <ital>Daucus carota</ital>. ChEBI CHEBI:41131
  • Gas Chromatography
    • Retention Index (Kovats):

      783 (estimated with error: 51) NIST Spectra mainlib_228094, mainlib_162950, replib_155160, replib_606, replib_220972, replib_19435
    • Retention Index (Linear):

      1740 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 107937; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      1744 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 107937; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) 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: 177.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.6±6.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.33
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 82.8±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) =  0.85
    Log Kow (Exper. database match) =  0.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.248  (Modified Grain method)
    MP  (exp database):  72 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  3.25E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.948 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):  7.662e+004
       log Kow used: 0.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.4e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  8.6e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39659 mg/L
    Wat Sol (Exper. database match) =  94000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  86000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
   Exper Database: 6.66E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (exp database)
  Log Kaw used:  -4.757  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3735  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6500
   Biowin6 (MITI Non-Linear Model):   0.7775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7962
 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):  126 Pa (0.948 mm Hg)
  Log Koa (Koawin est  ): 5.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-008 
       Octanol/air (Koa) model:  7.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-007 
       Mackay model           :  1.9E-006 
       Octanol/air (Koa) model:  5.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3960 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.0560 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.293 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 0.72 (expkow database)

 Volatilization from Water:
    Henry LC:  6.66E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       8158  hours   (339.9 days)
    Half-Life from Model Lake : 8.907E+004  hours   (3711 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            9.99         1000       
   Water     37.6            208          1000       
   Soil      61.3            416          1000       
   Sediment  0.0682          1.87e+003    0          
     Persistence Time: 289 hr




                    

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