ChemSpider 2D Image | 2-ISOOCTANONE | C8H16O

2-ISOOCTANONE

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID12983

More details:






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

213-179-7 [EINECS]
2-Heptanone, 6-methyl- [ACD/Index Name]
2-ISOOCTANONE
2-Methyl-6-heptanone
6-Methyl-2-heptanon [German] [ACD/IUPAC Name]
6-Methyl-2-heptanone [ACD/IUPAC Name]
6-Méthyl-2-heptanone [French] [ACD/IUPAC Name]
6-Methylheptan-2-one
928-68-7 [RN]
MFCD00026527 [MDL number]
More...

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

N203Q7UI56 [DBID]
NSC 39665 [DBID]
NSC39665 [DBID]
UNII:N203Q7UI56 [DBID]
UNII-N203Q7UI56 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 57) NIST Spectra mainlib_231897, replib_2669, replib_114339
      947 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 928687; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Gas-chromatographic identification of impurities in intermediate products of the synthesis of vitamin E based on the additive scheme of calculation of retention indices, Zh. Anal. Khim., 45(5), 1990, 1009-1016.) NIST Spectra nist ri
      957 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 928687; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      1259 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 928687; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Investigation of the gas-chromatographic behaviour of intermediate products of vitamin E synthesis and their structural analogs on various stationary phases for the identification of impurities by their retention indices, Zh. Anal. Khim., 45(8), 1990, 1561-1567.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      957 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 33C(5min) => 2C/min =>50c =>5C/min =>225C; CAS no: 928687; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cramer, A.-C.J.; Mattinson, D.S.; Fellman, J.K.; Baik, B.-K., Analysis of volatile compounds from various types of barley cultivars, J. Agric. Food Chem., 53, 2005, 7526-7531.) NIST Spectra nist ri
      949 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 928687; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      955 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 5 min; CAS no: 928687; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 55, 2007, 4630-4639.) NIST Spectra nist ri
      954 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 928687; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Schlumpberger B.O.; Clery R.A.; Barthlott W., A unique cactus with scented and possibly bat-dispersed fruits: Rhipsalis juengeri, Plant Biology, 8(2), 2006, 265-270.) NIST Spectra nist ri
      965 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 928687; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri
      955.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>5C/min =>140C =>15C/min =>250C; CAS no: 928687; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Thierry, A.; Maillard, M.-B.; Herve, C.; Richoux, R.; Lortal, S., Varied volatile compounds are produced by Propionibacterium freudenreichii in Emmental cheese, Food Chem., 87, 2004, 439-446.) NIST Spectra nist ri
      963 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 928687; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
      1247 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min >220C (10min) =>1C/min =>240C; CAS no: 928687; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, G.; Ozek, T.; Duran, A.; Duman, H., Composition of the essential oils of Rhabdosciadium oligocarpum (Post ex Boiss.) Hedge et Lamond and Rhabdosciadium microcalycinum Hand.-Mazz., Flavour Fragr. J., 21, 2006, 650-655.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 928687; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri
      1237 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 928687; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 928687; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
    • Retention Index (Linear):

      932 (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: 3 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; CAS no: 928687; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Xian Q.; Chen H.; Zou H.; Yin D., Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L., Flavour Fragr. J., 21, 2006, 524-526.) NIST Spectra nist ri
      956 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 928687; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri
      957 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 928687; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      962 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: OC=>60C/min=>60C(5min) =>4C/min =>250C(20min); CAS no: 928687; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Owens J.D.; Allagheny N.; Kipping G.; Ames J.M., Formation of volatile compounds during Bacillus subtilis fermentation of soya beans, J. Sci. Food Agric., 74(1), 1997, 132-140.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 928687; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 928687; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 29, 1981, 195-208.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 167.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 44.6±7.5 °C
Index of Refraction: 1.409
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.98
ACD/KOC (pH 5.5): 377.75
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.98
ACD/KOC (pH 7.4): 377.75
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 158.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  167 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1371
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2043.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.6759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.7119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1176
 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):  292 Pa (2.19 mm Hg)
  Log Koa (Koawin est  ): 4.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  4.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-007 
       Mackay model           :  8.22E-007 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5778 E-12 cm3/molecule-sec
      Half-Life =     1.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.12
      Log Koc:  1.570 

 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 = 0.953 (BCF = 8.978)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.629  hours
    Half-Life from Model Lake :      134.5  hours   (5.606 days)

 Removal In Wastewater Treatment:
    Total removal:              13.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:               11.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.48            26.8         1000       
   Water     29.8            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 289 hr




                    

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