ChemSpider 2D Image | Methylpropenal | C4H6O

Methylpropenal

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID6314

More details:



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

Methylpropenal [Wiki]
2-Methylacrylaldehyde
2-methylprop-2-enal
2-Methyl-propenal
2-Propenal, 2-methyl- [ACD/Index Name]
78-85-3 [RN]
METHACROLEIN [Wiki]
Methacrylaldehyd [German] [ACD/IUPAC Name]
Methacrylaldehyde [ACD/IUPAC Name]
Méthacrylaldéhyde [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

133035_ALDRICH [DBID]
64025_FLUKA [DBID]
AI3-37779 [DBID]
BRN 1209258 [DBID]
CCRIS 1153 [DBID]
HSDB 182 [DBID]
MFCD00006974 [DBID]
NSC 8260 [DBID]
NSC8260 [DBID]
UN2396 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong bases, strong oxidising agents,strong reducing agents. Light and air-sensitive. Hazardouspolymerisation may occur. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 140 mg kg-1, SKN-RBT LD50 430 microlitres kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-23/24/25-34 Alfa Aesar 43124
      3 Alfa Aesar 43124
      9-16-26-36/37/39-45 Alfa Aesar 43124
      Danger Alfa Aesar 43124
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 43124
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar 43124
      H225-H301-H311-H330-H314 Alfa Aesar 43124
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar 43124
      Safety glasses, gloves. Effective ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      574 (estimated with error: 45) NIST Spectra mainlib_254, replib_19089, replib_156492, replib_230393
      566 (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: 12 K/min; Start T: 0 C; End T: 250 C; Start time: 12 min; CAS no: 78853; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 37(3), 1989, 659-662.) NIST Spectra nist ri
      543 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 78853; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      552 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 78853; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      556.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 78853; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      556 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78853; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      531 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 78853; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69.) NIST Spectra nist ri
      559 (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: 35 C; End T: 200 C; Start time: 5 min; CAS no: 78853; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 560, 2006, 103-109.) NIST Spectra nist ri
      567.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min) =>7C/min =>90C=>3.5C/min =>170C 17.5C/min =>230C; CAS no: 78853; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Metabolites of lesser grain borer in grains, J. Agric. Food Chem., 52, 2004, 898-908.) NIST Spectra nist ri
      577 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 78853; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      892 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 78853; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      893 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 78853; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      885 (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: 70 C; End T: 210 C; CAS no: 78853; Active phase: PEG-20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y., Volatile components of Phalaenopsis schilleriana Rehb. f., Flavour Fragr. J., 12, 1997, 341-344.) NIST Spectra nist ri
      883 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 78853; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      891 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 78853; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
    • Retention Index (Linear):

      552.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 78853; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri
      553 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; Start time: 4 min; CAS no: 78853; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Kaiser, E.W.; Siegl, W.O., High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine, J. Hi. Res. Chromatogr., 17, 1994, 264-270.) NIST Spectra nist ri
      568.4 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 78853; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      567 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(5min) => 3C/min => 20C => 5C/min =>100C 15C/min => 150C (5min); CAS no: 78853; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 50, 2002, 6459-6467.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 68.0±0.0 °C at 760 mmHg
Vapour Pressure: 142.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±3.0 kJ/mol
Flash Point: -15.0±0.0 °C
Index of Refraction: 1.385
Molar Refractivity: 20.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.43
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.43
Polar Surface Area: 17 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 86.8±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  140  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -81 deg C
    BP  (exp database):  68.4 deg C
    VP  (exp database):  1.55E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.183e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (20 deg C)
        Exper. Ref:  COLLIN,G & HOKE,H (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0875e+005 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  COLLIN,G & HOKE,H (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-005  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
   Exper Database: 2.32E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -2.023  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9278
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7320
 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):  2.07E+004 Pa (155 mm Hg)
  Log Koa (Koawin est  ): 2.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-010 
       Octanol/air (Koa) model:  1.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-009 
       Mackay model           :  1.16E-008 
       Octanol/air (Koa) model:  1.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4900 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.43E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000232 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.967  hours
    Half-Life from Model Lake :      102.6  hours   (4.274 days)

 Removal In Wastewater Treatment:
    Total removal:              11.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                9.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.63            7.43         1000       
   Water     53.5            360          1000       
   Soil      42.8            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 175 hr




                    

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