ChemSpider 2D Image | 3-methyl-2,4-nonandione | C10H18O2

3-methyl-2,4-nonandione

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID461444

More details:






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

113486-29-6 [RN]
2,4-Nonanedione, 3-methyl
2,4-Nonanedione, 3-methyl- [ACD/Index Name]
3-Methyl-2,4-nonandion [German] [ACD/IUPAC Name]
3-methyl-2,4-nonandione
3-Methyl-2,4-nonanedione [ACD/IUPAC Name]
3-Méthyl-2,4-nonanedione [French] [ACD/IUPAC Name]
3-Methylnonane-2,4-dione
"3-METHYLNONANE-2,4-DIONE"
1335436-44-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

854O7EVF99 [DBID]
UNII:854O7EVF99 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1292 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 113486296; Active phase: OV-101; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Cornell University Flavornet, 1997., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 113486296; Active phase: RTX-1; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1247 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>7C/min =>110C =>5C/min =>180C =>10C/min => 240C(10min); CAS no: 113486296; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Greger, V.; Schieberle, P., Characterization of the Key Aroma Compounds in Apricots (Prunus armeniaca) by Application of the Molecular Sensory Science Concept, J. Agric. Food Chem., 55, 2007, 5221-5228.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 240 C; End time: 2 min; Start time: 2.5 min; CAS no: 113486296; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Triqui, R.; Bouchriti, N., Freshness assessments of Moroccan sardine (Sardina pilchardus): comparison of overall sensory changes to instrumentally determined volatiles, J. Agric. Food Chem., 51, 2003, 7540-7546.) NIST Spectra nist ri
      1246 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Description: 35C (1min) =>40C/min => 60C (5min) => 4C/min =>240C; CAS no: 113486296; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Triqui, R.; Bouchriti, N., Freshness assessments of Moroccan sardine (Sardina pilchardus): comparison of overall sensory changes to instrumentally determined volatiles, J. Agric. Food Chem., 51, 2003, 7540-7546.) NIST Spectra nist ri
      1253 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C -> (unknowm rate) 50 0C (2 min) ^ 6 0C/min -> 200 0C; CAS no: 113486296; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Milo, C.; Grosch, W., Changes in the odorants of boiled trout (Salmo fario) as affected by the storage of the raw material, J. Agric. Food Chem., 41(11), 1993, 2076-2081., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 113486296; Active phase: RTX-5; Data type: Normal alkane RI; Authors: Masanetz, C.; Guth, H.; Grosch, W., Fishy and hay-like off-flavours of dry spinach, Z. Lebensm. Unters. Forsch. A, 206, 1998, 108-113.) NIST Spectra nist ri
      1734 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 100 0C ^ 6 0C/min -> 220 0C (40 min); CAS no: 113486296; Active phase: DB-Wax; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 57(16), 2009, 7490-7498.) NIST Spectra nist ri
      1711 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>7C/min =>180C =>10C/min => 240C (10min); CAS no: 113486296; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Greger, V.; Schieberle, P., Characterization of the Key Aroma Compounds in Apricots (Prunus armeniaca) by Application of the Molecular Sensory Science Concept, J. Agric. Food Chem., 55, 2007, 5221-5228.) NIST Spectra nist ri
      1703 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Description: 35C (1min) =>40C/min => 60C (5min) => 4C/min =>220C; CAS no: 113486296; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Triqui, R.; Bouchriti, N., Freshness assessments of Moroccan sardine (Sardina pilchardus): comparison of overall sensory changes to instrumentally determined volatiles, J. Agric. Food Chem., 51, 2003, 7540-7546.) NIST Spectra nist ri
      1716 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 240 C; End time: 2 min; Start time: 2.5 min; CAS no: 113486296; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Triqui, R.; Bouchriti, N., Freshness assessments of Moroccan sardine (Sardina pilchardus): comparison of overall sensory changes to instrumentally determined volatiles, J. Agric. Food Chem., 51, 2003, 7540-7546.) NIST Spectra nist ri
      1722 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 113486296; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in different green tea varieties using flavor dilution technique, J. Agric. Food Chem., 50, 2002, 5660-5663., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 113486296; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 47, 1999, 5169-5172.) NIST Spectra nist ri
      1723 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 113486296; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in different green tea varieties using flavor dilution technique, J. Agric. Food Chem., 50, 2002, 5660-5663.) NIST Spectra nist ri
      1715 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 113486296; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 47, 1999, 5169-5172.) NIST Spectra nist ri
      1706 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 34 C; End T: 200 C; End time: 10 min; Start time: 3 min; CAS no: 113486296; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schluter, S.; Steinhart, H.; Schwarz, F.J.; Kirchgessner, M., Changes in the odorants of boiled carp fillet (Cyprinus carpio L.) as affected by increasing methionine levels in feed, J. Agric. Food Chem., 47, 1999, 5146-5150.) NIST Spectra nist ri
      1762 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 34 C; End T: 200 C; End time: 10 min; Start time: 3 min; CAS no: 113486296; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Schluter, S.; Steinhart, H.; Schwarz, F.J.; Kirchgessner, M., Changes in the odorants of boiled carp fillet (Cyprinus carpio L.) as affected by increasing methionine levels in feed, J. Agric. Food Chem., 47, 1999, 5146-5150.) NIST Spectra nist ri
      1726 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=> 40C/min =>50C(2min) =>6C/min => 200C; CAS no: 113486296; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Milo, C.; Grosch, W., Changes in the odorants of boiled trout (Salmo fario) as affected by the storage of the raw material, J. Agric. Food Chem., 41(11), 1993, 2076-2081.) NIST Spectra nist ri
    • Retention Index (Linear):

      1242 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>6C/min =>150C =>20C/min =>230C; CAS no: 113486296; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schuh, C.; Schieberle, P., Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion, J. Agric. Food Chem., 54, 2006, 916-924.) NIST Spectra nist ri
      1253 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40 C/min =>50C (1min) => 6C/min => 250C; CAS no: 113486296; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Flavor development in the ripening of anchovy (Engraulis encrasicholus L.), J. Agric. Food Chem., 43, 1995, 453-458., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 35C (2min) => 40C/min =>50C (1min) =>6C/min => 250C (10min); CAS no: 113486296; Active phase: SE-54; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Changes in flavor profiles with ripening of anchovy (Engraulis encrasicholus), J. Agric. Food Chem., 43, 1995, 1883-1889.) NIST Spectra nist ri
      1250 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40 C/min =>50C (1min) => 6C/min => 250C; CAS no: 113486296; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Triqui, R.; Reineccius, G.A., Flavor development in the ripening of anchovy (Engraulis encrasicholus L.), J. Agric. Food Chem., 43, 1995, 453-458.) NIST Spectra nist ri
      1719 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>6C/min =>150C =>20C/min =>230C; CAS no: 113486296; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schuh, C.; Schieberle, P., Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion, J. Agric. Food Chem., 54, 2006, 916-924.) NIST Spectra nist ri
      1764 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 230 C; End time: 15 min; Start time: 3 min; CAS no: 113486296; Active phase: FFAP; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Stephan, A.; Steinhart, H., Identification of character impact odorants of different soybean lecithins, J. Agric. Food Chem., 47, 1999, 2854-2859.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 86.8±16.8 °C
Index of Refraction: 1.428
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.61
ACD/KOC (pH 5.5): 717.92
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.57
ACD/KOC (pH 7.4): 717.56
Polar Surface Area: 34 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 188.2±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  511.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8979.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.125E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5660
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7948 E-12 cm3/molecule-sec
      Half-Life =     1.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.62
      Log Koc:  1.101 

 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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5578  hours   (232.4 days)
    Half-Life from Model Lake : 6.095E+004  hours   (2540 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.1             26.2         1000       
   Water     23.7            360          1000       
   Soil      75              720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 550 hr




                    

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