ChemSpider 2D Image | CU8500000 | C10H12O

CU8500000

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID21168786

More details:

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

2,4,6-Trimethylbenzaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trimethylbenzaldehyde [ACD/IUPAC Name]
2,4,6-Triméthylbenzaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trimethylbenzolcarbaldehyd
207-662-1 [EINECS]
2-Formyl-1,3,5-trimethylbenzene
2-Formylmesitylene
487-68-3 [RN]
Benzaldehyde, 2,4,6-trimethyl- [ACD/Index Name]
CU8500000
More...

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

MFCD00003341 [DBID]
63900_FLUKA [DBID]
CCRIS 4693 [DBID]
M6808_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A10104
      36/37/38 Alfa Aesar A10104
      H315-H319-H335 Alfa Aesar A10104
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10104
      Warning Alfa Aesar A10104
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10104
  • Gas Chromatography

    • Retention Index (Kovats):

      1322 (estimated with error: 45) NIST Spectra mainlib_236049, replib_132091, replib_151641

    • Retention Index (Normal Alkane):

      1279 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 30 min; Start time: 1 min; CAS no: 487683; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khalighi-Sigaroodi, F.; Hadijiakhoondi, A.; Shahverdi, A.R.; Mozaffarian, V.-A.; Shafiee, A., Chemical composition and antimicrobial activity of the essential oil of Ferulago Bernardii Tomk. and M.Pimen., DARU, 13(3), 2005, 100-104.) NIST Spectra nist ri
      1329 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 487683; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Maqueda, J.; Sanz, J., Volatile oil constituents from different parts of Cachrys trifida L., J. Essent. Oil Res., 16, 2004, 347-349.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 487683; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 487683; 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
      1267.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 487683; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1286 (Program type: Ramp; Column cl... (show more) ass: 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: 300 C; End time: 3 min; Start time: 2 min; CAS no: 487683; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      1929 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 220 C; CAS no: 487683; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain, J. Chromatogr. A, 1094, 2005, 179-182., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 487683; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293.) NIST Spectra nist ri

    • Retention Index (Linear):

      1335 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 487683; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 241.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 105.6±0.0 °C
Index of Refraction: 1.546
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.66
ACD/KOC (pH 5.5): 1430.01
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.66
ACD/KOC (pH 7.4): 1430.01
Polar Surface Area: 17 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 149.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0501  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14 deg C
    BP  (exp database):  238.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  106
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-005  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.217E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8234
   Biowin6 (MITI Non-Linear Model):   0.8959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3475
 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):  6.39 Pa (0.0479 mm Hg)
  Log Koa (Koawin est  ): 6.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-007 
       Octanol/air (Koa) model:  7.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  5.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7100 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 1.881 (BCF = 76.05)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.84  hours
    Half-Life from Model Lake :      340.4  hours   (14.18 days)

 Removal In Wastewater Treatment:
    Total removal:              11.64  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.79  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.444           8.94         1000       
   Water     16.5            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.839           8.1e+003     0          
     Persistence Time: 1e+003 hr

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