ChemSpider 2D Image | butyl acrylate | C7H12O2

butyl acrylate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID8514

More details:



Featured data source



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

141-32-2 [RN]
205-480-7 [EINECS]
2-Propenoic acid butyl ester
2-Propenoic acid, butyl ester [ACD/Index Name]
4-02-00-01463 [Beilstein]
4-02-00-01463 (Beilstein Handbook Reference) [Beilstein]
705NM8U35V
Acrylate de butyle [French] [ACD/IUPAC Name]
acrylic acid butyl ester
Acrylic acid butyl ester (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01770_FLUKA [DBID]
06958_FLUKA [DBID]
181404_ALDRICH [DBID]
181412_ALDRICH [DBID]
234923_ALDRICH [DBID]
AI3-15739 [DBID]
BRN 1749970 [DBID]
C10921 [DBID]
CCRIS 3401 [DBID]
CHEBI:3245 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colorless liquid with a strong, fruity odor. [Note: Highly reactive; may contain an inhibitor to prevent spontaneous polymerization.] NIOSH UD3150000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strongoxidizing agents, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 900 mg kg-1, ORL-MUS LD50 550 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38-43 Alfa Aesar L03476
      2/9/2013 12:00:00 AM Alfa Aesar L03476
      3 Alfa Aesar L03476
      9 Alfa Aesar L03476
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L03476
      Flammable/Irritant SynQuest 2324-1-09, 63458
      H226-H315-H319-H317-H335 Alfa Aesar L03476
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L03476
      R10,R36/37/38,R43 SynQuest 2324-1-09, 63458
      S9,S26,S23,S24/25,S26,S36/37/39,S45 SynQuest 2324-1-09, 63458
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L03476
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UD3150000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UD3150000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; sensitization dermatitis; dyspnea (breathing difficulty) NIOSH UD3150000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH UD3150000
    • Incompatibility:

      Strong acids & alkalis, amines, halogens, hydrogen compounds, oxidizers, heat, flame, sunlight [Note: Polymerizes readily on heating.] NIOSH UD3150000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH UD3150000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (55 mg/m 3 ) OSHA PEL ?: none NIOSH UD3150000
    • Chemical Class:

      An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. ChEBI CHEBI:3245
  • Gas Chromatography
    • Retention Index (Kovats):

      874 (estimated with error: 47) NIST Spectra mainlib_2729, replib_228846, replib_290810
      875 (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: 100 C; CAS no: 141322; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      876 (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: 141322; 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
      878 (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: 141322; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 141322; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 141322; 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: 141322; 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: 141322; 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.) NIST Spectra nist ri
      873 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 141322; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      850 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 141322; 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
      861 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 141322; 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
      1175 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 100 C; CAS no: 141322; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      1169 (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: 141322; 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
      1178 (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: 141322; 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):

      892 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141322; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      886 (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: 141322; 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
      902 (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: 15 K/min; Start T: 45 C; End T: 280 C; CAS no: 141322; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11., 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: 15 K/min; Start T: 45 C; End T: 280 C; End time: 11.4 min; Start time: 2 min; CAS no: 141322; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629.) NIST Spectra nist ri
      858 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 141322; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1197 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 141322; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 141322; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      1189 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 141322; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      883 (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: 141322; 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: 145.9±9.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 39.4±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.83
ACD/KOC (pH 5.5): 356.76
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.83
ACD/KOC (pH 7.4): 356.76
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 142.7±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) =  2.20
    Log Kow (Exper. database match) =  2.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -64.6 deg C
    BP  (exp database):  145 deg C
    VP  (exp database):  5.45E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  902.1
       log Kow used: 2.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (23 deg C)
        Exper. Ref:  NEMEC,JW & BAUER,WJR (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1435.3 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  NEMEC,JW & BAUER,WJR (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
   Exper Database: 4.60E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.441E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (exp database)
  Log Kaw used:  -1.726  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3545  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8418
   Biowin6 (MITI Non-Linear Model):   0.9349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4680
 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):  727 Pa (5.45 mm Hg)
  Log Koa (Koawin est  ): 4.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-009 
       Octanol/air (Koa) model:  2.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-007 
       Mackay model           :  3.3E-007 
       Octanol/air (Koa) model:  2.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7723 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.071E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.061  years  
  Kb Half-Life at pH 7:      10.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00046 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.596  hours
    Half-Life from Model Lake :      123.3  hours   (5.135 days)

 Removal In Wastewater Treatment:
    Total removal:              19.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:               16.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            16.7         1000       
   Water     29              208          1000       
   Soil      65.8            416          1000       
   Sediment  0.141           1.87e+003    0          
     Persistence Time: 201 hr




                    

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