ChemSpider 2D Image | 3,5-ditert-butyl-4-hydroxybenzaldehyde | C15H22O2

3,5-ditert-butyl-4-hydroxybenzaldehyde

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID65974

More details:






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

1620-98-0 [RN]
216-592-0 [EINECS]
3,5-ditert-butyl-4-hydroxybenzaldehyde
3,5-di-tert-butyl-4-hydroxybenzaldehyde
3,5-Ditert-butyl-4-hydroxy-benzaldehyde
3,5-Di-tert-butyl-4-hydroxybenzolcarbaldehyd
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- [ACD/Index Name]
More...

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

95VTI93VUL [DBID]
140406_ALDRICH [DBID]
BRN 0982526 [DBID]
CCRIS 4693 [DBID]
MFCD00149572 [DBID]
NSC 14450 [DBID]
NSC14450 [DBID]
UNII:95VTI93VUL [DBID]
UNII-95VTI93VUL [DBID]
ZINC00056443 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Gray powder Novochemy [NC-30578]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30578]
      26-37 Alfa Aesar A15864
      26-37-60 Alfa Aesar A15864
      36/37/38 Alfa Aesar A15864
      36/37/38 Novochemy [NC-30578]
      GHS07; GHS09 Novochemy [NC-30578]
      H315-H319-H335 Alfa Aesar A15864
      H332; H403 Novochemy [NC-30578]
      IRRITANT Matrix Scientific 074867
      Irritant/Air Sensitive/Store under Argon SynQuest 2815-3-X7, 63143
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15864
      P301+P310; P337+P313 Novochemy [NC-30578]
      R52/53 Novochemy [NC-30578]
      Warning Alfa Aesar A15864
      Warning Novochemy [NC-30578]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15864
  • Gas Chromatography
    • Retention Index (Kovats):

      1856 (estimated with error: 89) NIST Spectra mainlib_133808, replib_231700, replib_257932, replib_128567, replib_215378
    • Retention Index (Normal Alkane):

      1774 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 1620980; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1772.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 40 min; Start time: 3 min; CAS no: 1620980; Active phase: CP Sil 8 CB; Data type: Normal alkane RI; Authors: Haider, N.; Karlsson, S., Loss of Chimassorb 944 from LDPE and identification of additive degradation products after exposure to water, air and compost, Polym. Degrad. Stab., 74, 2001, 103-112.) NIST Spectra nist ri
      1768.1 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 1620980; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1772 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 180 0C ^ 4 0C/min -> 270 0C; CAS no: 1620980; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suzuki, T.; Yaguchi, K.; Ohnishi, K.; Suga, T., Identification of degradation products of terbutol in environmental water from golf courses, J. Agric. Food Chem., 43, 1995, 1712-1717.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 121.6±18.5 °C
Index of Refraction: 1.528
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2144.92
ACD/KOC (pH 5.5): 8434.12
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1923.96
ACD/KOC (pH 7.4): 7565.29
Polar Surface Area: 37 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 232.9±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-006  (Modified Grain method)
    MP  (exp database):  186 deg C
    Subcooled liquid VP: 0.000106 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.44
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-009  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.5368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2974
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 10.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3264 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2808
      Log Koc:  3.448 

 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 = 2.083 (BCF = 121.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.432E+004  hours   (2263 days)
    Half-Life from Model Lake : 5.927E+005  hours   (2.47E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0942          12           1000       
   Water     11.9            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  4.48            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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