InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6176
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

3,3-dimethylbutan-2-one

SMILES:

O=C(C)C(C)(C)C

InChI:

InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H3

InChIKey:

PJGSXYOJTGTZAV-UHFFFAOYAH

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -52.5 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: 105-106

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

Boiling Point: 106 C

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

Flash Point: 23(75F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 17 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.801

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.3960

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless liquid with camphor-like or peppermint-like odour

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents.Flammable.

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

Toxicity: ORL-RAT LD50 610 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: FLAMMABLE; Causes CNS effects; irritates skin, lungs

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3,3-Dimethylbutan-2-on

1,1,1-Trimethylacetone

2, 2-Dimethyl-3-butanone

2,2-Dimethyl-3-butanone

200-920-4 [EINECS/ELINCS]

2-Butanone, 3,3-dimethyl-

3, 3-Dimethyl-2-butanone

3,3-Dimethyl-2-butanone

3,3-dimethylbutan-2-one

3,3-Dimethylbutanone

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 1.07 XLogP: 0.90 ALOGPS: 1.59	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.07	ACD/LogD (pH 7.4):	1.07
ACD/BCF (pH 5.5):	3.84	ACD/BCF (pH 7.4):	3.84
ACD/KOC (pH 5.5):	91.11	ACD/KOC (pH 7.4):	91.11
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.394	Molar Refractivity:	29.84 cm³
Molar Volume:	124.7 cm³	Polarizability:	11.83 10^-24cm³
Surface Tension:	22.2 dyne/cm	Density:	0.802 g/cm³
Flash Point:	23.9 °C	Enthalpy of Vaporization:	33.39 kJ/mol
Boiling Point:	104.9 °C at 760 mmHg	Vapour Pressure:	30.3 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -52.5 deg C
    BP  (exp database):  106.1 deg C
    VP  (exp database):  3.15E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.103e+004
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27807 mg/L
    Wat Sol (Exper. database match) =  19000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.18E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -2.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5228
   Biowin2 (Non-Linear Model)     :   0.3567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6012
   Biowin6 (MITI Non-Linear Model):   0.7200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2083
 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):  4.2E+003 Pa (31.5 mm Hg)
  Log Koa (Koawin est  ): 3.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-010 
       Octanol/air (Koa) model:  4.37E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.58E-008 
       Mackay model           :  5.71E-008 
       Octanol/air (Koa) model:  3.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6932 E-12 cm3/molecule-sec
      Half-Life =     6.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.728
      Log Koc:  0.941 

 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 = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.709  hours
    Half-Life from Model Lake :      124.4  hours   (5.183 days)

 Removal In Wastewater Treatment:
    Total removal:              11.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                9.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.6            212          1000       
   Water     45.5            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 305 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 12, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.31
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.42
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1;	1p4g	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.40
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.10
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.88
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00

Spectra

Type: HNMR

Associated Hyperlink: http://science.widener.edu/svb/nmr/known_jdx.html

Comments: This data was aquired on the Widener University QE-300 NMR by Dr Scott E. Van Bramer. These files may be freely used for educational purposes provided that the original source is acknowledged. Many of these compounds are student samples, and they may include some impurities.

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Type: CNMR

Associated Hyperlink: http://science.widener.edu/svb/nmr/known_jdx.html

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