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ChemSpider 2D Image | n-Butyl salicylate | C11H14O3

n-Butyl salicylate

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID15495

More details:






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

n-Butyl salicylate
2052-14-4 [RN]
218-142-9 [EINECS]
3650
Benzoic acid, 2-hydroxy-, butyl ester [ACD/Index Name]
Benzoic acid, hydroxy-, butyl ester
Butyl hydroxybenzoate
Butyl salicylate [ACD/IUPAC Name]
Butylsalicylat [German] [ACD/IUPAC Name]
n-Butyl hydroxybenzoate
More...

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

MFCD00020038 [DBID]
AI3-00512 [DBID]
BRN 2208904 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3650 [DBID]
NSC 1511 [DBID]
NSC 403676 [DBID]
NSC1511 [DBID]
NSC403676 [DBID]
W365009_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a rough, herbaceous, chemical odour with trace of wintergreen Food and Agriculture Organization of the United Nations Butyl 2-hydroxybenzoate
      Not Available Novochemy [NC-20853]
    • Safety:

      20/21/22 Novochemy [NC-20853]
      20/21/36/37/39 Novochemy [NC-20853]
      GHS07; GHS09 Novochemy [NC-20853]
      H332; H403 Novochemy [NC-20853]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20853]
      Warning Novochemy [NC-20853]
      Xn Novochemy [NC-20853]
  • Gas Chromatography
    • Retention Index (Kovats):

      1579 (estimated with error: 89) NIST Spectra mainlib_232473, replib_8490, replib_22377
      1454.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 2052144; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; CAS no: 2052144; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1457 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2052144; 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
      1436 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 2052144; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2052144; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1976 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2052144; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 107.0±12.6 °C
Index of Refraction: 1.526
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.27
ACD/KOC (pH 5.5): 2643.58
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 361.11
ACD/KOC (pH 7.4): 2250.06
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 175.3±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) =  4.08
    Log Kow (Exper. database match) =  4.63
       Exper. Ref:  Korenman,YI & Danilov,VN (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.9 deg C
    BP  (exp database):  271 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.78
       log Kow used: 4.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.302E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (exp database)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0535
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2649  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7238
   Biowin6 (MITI Non-Linear Model):   0.8377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3876
 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):  0.456 Pa (0.00342 mm Hg)
  Log Koa (Koawin est  ): 7.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-006 
       Octanol/air (Koa) model:  2.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4808 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  804.2
      Log Koc:  2.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.865 (BCF = 733)
       log Kow used: 4.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       78.4  hours   (3.267 days)
    Half-Life from Model Lake :      972.1  hours   (40.51 days)

 Removal In Wastewater Treatment:
    Total removal:              62.77  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.00  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            16.6         1000       
   Water     24.2            208          1000       
   Soil      65.9            416          1000       
   Sediment  7.72            1.87e+003    0          
     Persistence Time: 305 hr




                    

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