PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Para-Dimethylaminobenzaldehyde | C9H11NO

Para-Dimethylaminobenzaldehyde

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID7199

More details:



Featured data source



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

100-10-7 [RN]
200-661-7 [EINECS]
202-819-0 [EINECS]
4-(Dimethylamino)benzaldehyd [German] [ACD/IUPAC Name]
4-(Dimethylamino)benzaldehyde [ACD/IUPAC Name]
4-(Diméthylamino)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(dimethylamino)- [ACD/Index Name]
DMAB
Ehrlich's reagent
N,N-Dimethyl-4-aminobenzaldehyde
More...

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

4132845 [DBID]
MFCD00003381 [DBID]
V7E88PR1YB [DBID]
02560_FLUKA [DBID]
03891_FLUKA [DBID]
109762_ALDRICH [DBID]
156477_SIAL [DBID]
33130_RIEDEL [DBID]
39070_FLUKA [DBID]
4-(dimethylamino)benzaldehyde(wxc03610) [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White solid Novochemy [NC-30699]
      yellow crystalline solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light sensitive. Incompatible with bases, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 620 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-30699]
      22-36/37/38 Alfa Aesar 36684
      26-36/37 Alfa Aesar 36684
      36/37/38 Novochemy [NC-30699]
      GHS07; GHS09 Novochemy [NC-30699]
      H332; H403 Novochemy [NC-30699]
      P309+P311; P211; P242 Novochemy [NC-30699]
      R52/53 Novochemy [NC-30699]
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-30699]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar 36684, A11712
    • Chemical Class:

      A mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. ChEBI CHEBI:91114, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91114
  • Gas Chromatography
    • Retention Index (Kovats):

      1244 (estimated with error: 89) NIST Spectra mainlib_118780, replib_4590, replib_227945, replib_289126, replib_335242
      1528 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 100107; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1481 (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: 100107; 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
      1528 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 100107; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 266.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 103.3±12.0 °C
Index of Refraction: 1.596
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.63
ACD/KOC (pH 5.5): 293.08
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.63
ACD/KOC (pH 7.4): 293.14
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 139.1±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) =  1.89
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    MP  (exp database):  74.5 deg C
    BP  (exp database):  176-177 @ 17 mm Hg deg C
    VP  (exp database):  3.68E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0114 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):  2177
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6285
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1944 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3343  hours   (139.3 days)
    Half-Life from Model Lake : 3.657E+004  hours   (1524 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.116           1.82         1000       
   Water     34.7            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 758 hr




                    

Click to predict properties on the Chemicalize site






Advertisement