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ChemSpider 2D Image | n-butyl methacrylate | C8H14O2

n-butyl methacrylate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID7076

More details:






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

n-butyl methacrylate
202-615-1 [EINECS]
229-552-2 [EINECS]
2-Methyl-butylacrylaat [Dutch]
2-Methyl-butylacrylat [German]
2-Propenoic acid, 2-methyl-, butyl ester [ACD/Index Name]
3796
4-02-00-01525 [Beilstein]
97-88-1 [RN]
Butil metacrilato [Italian]
More...

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

F8CEP82QNP [DBID]
181528_ALDRICH [DBID]
181536_ALDRICH [DBID]
235865_ALDRICH [DBID]
64110_FLUKA [DBID]
81456_FLUKA [DBID]
81457_FLUKA [DBID]
81458_FLUKA [DBID]
81459_FLUKA [DBID]
81464_FLUKA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      clear colourless liquid with an ester-like odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable (though if no stabilizers are present, itmay polymerize; typically stabilized through the addition of HQME). Incompatible with strong reducing agents,strong oxidizing agents. Flammable. Water-r eactive at highor low pH. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 23000 mg kg-1, IPR-RAT LD50 2304 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38-43 Alfa Aesar A19068
      3 Alfa Aesar A19068
      Danger Alfa Aesar A19068
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A19068
      H331-H226-H315-H319-H317-H335 Alfa Aesar A19068
      P280h-P305+P351+P338-P312-P302+P352 Alfa Aesar A19068
      Safety glasses. Adequate ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      951 (estimated with error: 47) NIST Spectra mainlib_125459, replib_107449, replib_228823
      964 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 120 C; CAS no: 97881; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      967 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 80 C; CAS no: 97881; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      962 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97881; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97881; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97881; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 97881; Active phase: OV-1; Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 60, 1971, 33-44.) NIST Spectra nist ri
      960 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97881; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      1220 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 80 C; CAS no: 97881; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      1232 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 120 C; CAS no: 97881; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      964.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (10 min) ^ 5 0C/min -> 150 0C ^ 40 0C/min -> 250 0C (10 min); CAS no: 97881; Active phase: BP-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Raynor, M.W.; Waring, R.M.; Davies, I.L., The Analysis of Thermosetting Acrylic Polymers by Pyrolysis Capillary Gas Chromatography, J. Chromatogr. Sci., 25, 1987, 104-111.) NIST Spectra nist ri
      1190 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 97881; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 29, 1981, 1262-1264.) NIST Spectra nist ri
    • Retention Index (Linear):

      967 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 97881; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 160.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.423
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.94
ACD/KOC (pH 5.5): 667.31
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.94
ACD/KOC (pH 7.4): 667.31
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.75
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  160 deg C
    VP  (exp database):  2.12E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  284.6
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (25 deg C)
        Exper. Ref:  ULLMANN A21:159

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.95 mg/L
    Wat Sol (Exper. database match) =  800.00
       Exper. Ref:  ULLMANN A21:159

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-004  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
   Exper Database: 4.96E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -1.693  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3235  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7943
   Biowin6 (MITI Non-Linear Model):   0.9047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 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):  283 Pa (2.12 mm Hg)
  Log Koa (Koawin est  ): 4.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  9.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-007 
       Mackay model           :  8.49E-007 
       Octanol/air (Koa) model:  7.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6933 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.6
      Log Koc:  1.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.054  years  
  Kb Half-Life at pH 7:      80.536  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000496 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.624  hours
    Half-Life from Model Lake :      128.6  hours   (5.359 days)

 Removal In Wastewater Treatment:
    Total removal:              21.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:               17.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            7.71         1000       
   Water     24.4            208          1000       
   Soil      73.3            416          1000       
   Sediment  0.254           1.87e+003    0          
     Persistence Time: 232 hr




                    

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