ChemSpider 2D Image | 3946 | C7H12O

3946

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID10939

More details:






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

215-556-1 [EINECS]
2-Methylcyclohexanon [German] [ACD/IUPAC Name]
2-Methyl-cyclohexanon [Dutch]
2-Methylcyclohexanone [ACD/IUPAC Name]
2-Méthylcyclohexanone [French] [ACD/IUPAC Name]
3946
583-60-8 [RN]
Cyclohexanone, 2-methyl- [ACD/Index Name]
GW1750000
MFCD00001635 [MDL number]
More...

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

56E8224ZFJ [DBID]
UNII:56E8224ZFJ [DBID]
66380_FLUKA [DBID]
66411_FLUKA [DBID]
AI3-15915 [DBID]
HSDB 2917 [DBID]
M38400_ALDRICH [DBID]
NSC 524 [DBID]
NSC524 [DBID]
W394602_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a weak, peppermint-like odor. NIOSH GW1750000
      Colourless liquid; weak peppermint scent Food and Agriculture Organization of the United Nations 2-Methylcyclohexanone
    • Safety:

      10/20/2013 12:00:00 AM Alfa Aesar A14741
      10-20 Alfa Aesar A14741
      20-Oct Alfa Aesar A14741
      25 Alfa Aesar A14741
      3 Alfa Aesar A14741
      DANGER: FLAMMABLE, harmful if swallowed or inhaled. Alfa Aesar A14741
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14741
      H226-H332 Alfa Aesar A14741
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A14741
      Warning Alfa Aesar A14741
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GW1750000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GW1750000
    • Symptoms:

      In animals: irritation eyes, mucous membrane; narcosis; dermatitis NIOSH GW1750000
    • Target Organs:

      Skin, respiratory system, liver, kidneys, central nervous system NIOSH GW1750000
    • Incompatibility:

      Strong oxidizers NIOSH GW1750000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH GW1750000
    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (230 mg/m 3 ) ST 75 ppm (345 mg/m 3 ) [skin] OSHA PEL ?: TWA 100 ppm (460 mg/m 3 ) [skin] NIOSH GW1750000
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 57) NIST Spectra mainlib_114309, replib_20191, replib_49858, replib_228425, replib_162075
      929 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      932 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      937 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 583608; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 110 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      954 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 583608; Active phase: Apiezon L; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Paris, C.; Alexandre, P., Stereochemical Investigation of Cyclohexane and Terpene Compounds by Gas Chromatography, J. Chromatogr. Sci., 10, 1972, 402-411.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      914 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 583608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      924 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 80 C; CAS no: 583608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 583608; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      953.1 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 583608; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) 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: 163.7±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.47
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.47
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 122.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  162-163 deg C
    VP  (exp database):  2.25E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5142
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 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):  300 Pa (2.25 mm Hg)
  Log Koa (Koawin est  ): 4.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  3.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-007 
       Mackay model           :  8E-007 
       Octanol/air (Koa) model:  2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5555 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.05
      Log Koc:  1.399 

 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 = 0.488 (BCF = 3.08)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.15  hours
    Half-Life from Model Lake :      341.3  hours   (14.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.56            18.9         1000       
   Water     37.7            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0916          3.24e+003    0          
     Persistence Time: 349 hr




                    

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