ChemSpider 2D Image | 3-Methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanone | C16H24O4

3-Methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanone

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID224976

More details:

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

1-Butanone, 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)- [ACD/Index Name]
3-Methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanone [ACD/IUPAC Name]
3-Méthyl-1-(2,4,6-triméthoxy-3,5-diméthylphényl)-1-butanone [French] [ACD/IUPAC Name]
3567-96-2 [RN]
3-METHYL-1-(2,4,6-TRIMETHOXY-3,5-DIMETHYLPHENYL)BUTAN-1-ONE
4043-16-7 [RN]
TORQUATONE

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

NCI60_041838 [DBID]
NCIOpen2_004597 [DBID]
NSC83432 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2424 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series 1). Part XIX, Flavour Fragr. J., 13, 1998, 131-139., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XV: Subgenus symphyomyrtus, section bisectaria, series levispermae, Flavour Fragr. J., 12, 1997, 185-193., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVI: Subgenus symphyomyrtus, section bisectaria, series cneorifoliae, series porantherae and series falcatae, Flavour Fragr. J., 12, 1997, 261-267., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVII: Subgenus symphyomyrtus (i) section bisectaria, series calycogonae and (ii) section dumaria, series dumosae, series rigentes and series ovulares, Flavour Fragr. J., 12, 1997, 269-275., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some south-western and southern Australian speices of the genus Eucalyptus (Series I). Part XVIII. A. Subgenus monocalyptus. B. Subgenus Symphyomyrtus: (i) section Guilfoyleanae; (ii) section bisectaria, series accedentes, series occidentales, series levispermae, series loxophlebae, series macrocarpae, series orbifoliae, series calycogonae; (iii) section dumaria, series incrassatae and series ovulares, Flavour Fragr. J., 12, 1997, 423-432., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J.; Fookes, C.J.R., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XIV: Subgenus Monocalyptus, Flavour Fragr. J., 12, 1997, 177-183., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Dunlop, P.J.; Bignell, C.M.; Hibbert, D.B.; Brooker, M.I.H., Use of gas chromatograms of the essential leaf oils of the genus Eucalyptus for taxonomic purposes: E. subser. Euglobulares (Blakely), Flavour Fragr. J., 18, 2003, 162-169., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some Queensland and Norther Australian species of the genus Eucalyptus (Series II) Part II. Subgenera (a) Blakella, (b) Corymbia, (c) Unnamed, (d) Idiogenes, (e) Monocalyptus and (f) Symphyomyrtus, Flavour Fragr. J., 12, 1997, 277-284., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 3567962; Active phase: BP-20; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Dunlop, P.J.; Bignell, C.M.; Brooker, M.I.H.; Brophy, J.J.; Hibbert, D.B., Use of gas chromatograms of essential leaf oils to compare eight taxa of genus Angophora (Myrtaceae): possible relationships to the genus Eucalyptus, Biochem. Syst. Ecol., 27, 1999, 815-830.) NIST Spectra nist ri

    • Retention Index (Linear):

      1791 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 3567962; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Menut, C.; Bessiere, J.M.; Samate, A.D.; Millogo-Rasolodimby, J.; Nacro, M., Apodophyllone and isotorquatone, two arenic ketones from Eucalyptus apodophylla, Phytochemistry, 51, 1999, 975-978.) 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: 402.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 175.5±27.4 °C
Index of Refraction: 1.491
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.81
ACD/KOC (pH 5.5): 1953.63
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.81
ACD/KOC (pH 7.4): 1953.63
Polar Surface Area: 45 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 275.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  2.728
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-009  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2331  (months      )
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6652
   Biowin6 (MITI Non-Linear Model):   0.5682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3030
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5230 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.078 

 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 = 1.856 (BCF = 71.82)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.71  hours   (1.863 days)
    Half-Life from Model Lake :      628.1  hours   (26.17 days)

 Removal In Wastewater Treatment:
    Total removal:              51.62  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.55  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0374          1.21         1000       
   Water     11.1            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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