InChI=1/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	29091
Empirical Formula:	C₈H₁₂O₂
Molecular Weight:	140.1797
Nominal Mass:	140 Da
Average Mass:	140.1797 Da
Monoisotopic Mass:	140.08373 Da

Systematic Name:

5,5-dimethylcyclohexane-1,3-dione

SMILES:

O=C1CC(=O)CC(C)(C)C1 Copy

InChI:

InChI=1/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 Copy

InChIKey:

BADXJIPKFRBFOT-UHFFFAOYAX

Std. InChI:

InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 Copy

Std. InChIKey:

BADXJIPKFRBFOT-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: 147-149

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 147 - 150 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 164 - 166 C (presumably at reduced pressure, in view

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Appearance: solid

Visual appearance of the given substance.

Stability: Stable, but may be light sensitive. Incompatible with strongoxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Safety: Minimize exposure.

See Chemical Safety

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	0.15	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.25	ACD/LogD (pH 7.4):	-1.8
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	11.39	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.452	Molar Refractivity:	37.25 cm³
Molar Volume:	137.8 cm³	Polarizability:	14.76 10^-24cm³
Surface Tension:	31.8 dyne/cm	Density:	1.016 g/cm³
Flash Point:	85.1 °C	Enthalpy of Vaporization:	47.04 kJ/mol
Boiling Point:	233.7 °C at 760 mmHg	Vapour Pressure:	0.0552 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00473  (Modified Grain method)
    MP  (exp database):  150 dec deg C
    Subcooled liquid VP: 0.0885 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):  6459
       log Kow used: 1.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4160 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9808e+005 mg/L
    Wat Sol (Exper. database match) =  4160.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.1664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8011
 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):  11.8 Pa (0.0885 mm Hg)
  Log Koa (Koawin est  ): 7.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  3.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5832 E-12 cm3/molecule-sec
      Half-Life =     4.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.297
      Log Koc:  0.518 

 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 = 0.303 (BCF = 2.007)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+004  hours   (839.7 days)
    Half-Life from Model Lake : 2.199E+005  hours   (9164 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.382           99.4         1000       
   Water     37.5            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

MeSH

SimBioSys LASSO

Spectra