InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	11025
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

hexan-3-one

SMILES:

O=C(CC)CCC

InChI:

InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChIKey:

PFCHFHIRKBAQGU-UHFFFAOYAM

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 122-124

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: 118-123

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: 123 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: 35(95F)

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: 35 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: 0.817

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

Specific Gravity: 0.812-0.818

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: 1.400

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

Refraction Index: 1.397-1.403

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

Visual appearance of the given substance.

Stability: Stable, but may form peroxides on prolonged storage. Flammable. Incompatible with oxidizing agents, reducing agents, strong bases.

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

Toxicity: ORL-RAT LD50 3.36 ml kg-1, SKN-RBT LD50 3.17 ml 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, irritates skin and eyes

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

hexan-3-one

209-645-4 [EINECS/ELINCS]

3-Hexanone

3-Hexanone (natural)

3-Oxohexane

4-01-00-03301 (Beilstein Handbook Reference) [Beilstein]

589-38-8 [RN]

626-51-7 [RN]

63072-44-6 [RN]

Aethylpropylketon [German]

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: 1.44 XLogP: 1.30 ALOGPS: 1.59	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.44	ACD/LogD (pH 7.4):	1.44
ACD/BCF (pH 5.5):	7.28	ACD/BCF (pH 7.4):	7.28
ACD/KOC (pH 5.5):	144.07	ACD/KOC (pH 7.4):	144.07
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.394	Molar Refractivity:	29.87 cm³
Molar Volume:	124.6 cm³	Polarizability:	11.84 10^-24cm³
Surface Tension:	23.9 dyne/cm	Density:	0.803 g/cm³
Flash Point:	35 °C	Enthalpy of Vaporization:	35.36 kJ/mol
Boiling Point:	125.5 °C at 760 mmHg	Vapour Pressure:	12.1 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -55.5 deg C
    BP  (exp database):  123.5 deg C
    VP  (exp database):  1.39E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.023e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.47e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11298 mg/L
    Wat Sol (Exper. database match) =  14700.00
       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:   1.12E-004  atm-m3/mole
   Exper Database: 1.25E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -2.292  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.7565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9553  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.8575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3630
 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):  1.85E+003 Pa (13.9 mm Hg)
  Log Koa (Koawin est  ): 3.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-009 
       Octanol/air (Koa) model:  8.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  6.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9024 E-12 cm3/molecule-sec
      Half-Life =     1.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.64
      Log Koc:  1.135 

 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 = 0.253 (BCF = 1.793)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.709  hours
    Half-Life from Model Lake :      146.2  hours   (6.091 days)

 Removal In Wastewater Treatment:
    Total removal:               7.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.82            37.2         1000       
   Water     42.6            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0909          3.24e+003    0          
     Persistence Time: 252 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