ChemSpider 2D Image | Ethylvanillin | C9H10O3

Ethylvanillin

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID8154

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Ethylvanillin
121-32-4 [RN]
204-464-7 [EINECS]
3-Ethoxy-4-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3-Ethoxy-4-hydroxybenzaldehyde [ACD/IUPAC Name]
3-Éthoxy-4-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-ethoxy-4-hydroxy- [ACD/Index Name]
Bourbonal
Ethyl Vanillin [NF] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02710_FLUKA [DBID]
128090_ALDRICH [DBID]
AI3-00786 [DBID]
BRN 1073761 [DBID]
CCRIS 1346 [DBID]
D01086 [DBID]
FEMA No. 2464 [DBID]
HSDB 945 [DBID]
LS-644 [DBID]
MFCD00006944 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or slightly yellow crystal flakes with an intense vanilla odour Food and Agriculture Organization of the United Nations 3-Ethoxy-4-hydroxybenzaldehyde
    • Safety:

      22-36/37/38 Alfa Aesar A19478
      26-36/37 Alfa Aesar A19478
      GHS07 Biosynth Q-200376
      H302; H315; H319; H335 Biosynth Q-200376
      H302-H315-H319-H335 Alfa Aesar A19478
      Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2615-1-Y4, 62371
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200376
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19478
      Warning Alfa Aesar A19478
      Warning Biosynth Q-200376
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A19478
      Xn Abblis Chemicals AB1002684
  • Gas Chromatography
    • Retention Index (Kovats):

      1491 (estimated with error: 89) NIST Spectra mainlib_133471, replib_117782, replib_231990, replib_291118
      1433 (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: 121324; 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
    • Retention Index (Normal Alkane):

      1448 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 121324; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 121324; 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
      1423.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 121324; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2514 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 121324; 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
      2414 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 121324; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
    • Retention Index (Linear):

      1446 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 121324; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1452 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 121324; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Simionatto, E.; Porto, C.; da Silva, U.F.; Squizani, A.; Dalcol, I.I.; Morel, A.F., Composition and antimicrobial activity of the essential oil from Aloysia sellowii, J. Braz. Chem. Soc., 16(6B), 2005, 1458-1462.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 295.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 119.0±15.3 °C
Index of Refraction: 1.574
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.44
ACD/KOC (pH 5.5): 173.41
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.24
ACD/KOC (pH 7.4): 132.95
Polar Surface Area: 47 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 140.0±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) =  1.55
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    MP  (exp database):  77.5 deg C
    BP  (exp database):  294 deg C
    VP  (exp database):  1.04E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 3.44E-005 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):  2867
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2820 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3498.4 mg/L
    Wat Sol (Exper. database match) =  2820.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2008
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.9566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8775
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6848 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.92
      Log Koc:  1.851 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.991E+005  hours   (8298 days)
    Half-Life from Model Lake : 2.173E+006  hours   (9.052E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0718          7.85         1000       
   Water     28.8            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 626 hr




                    

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