InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

Ads on ChemSpider

ChemZoo Consultancy Services

SKS Science Products

Place Your Ad Here

Please login to be able to add spectra, identifiers, links and publications.

Comments
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	7679
Empirical Formula:	C₆H₁₀O
Molecular Weight:	98.143
Nominal Mass:	98 Da
Average Mass:	98.143 Da
Monoisotopic Mass:	98.073165 Da

Systematic Name:

cyclohexanone

SMILES:

O=C1CCCCC1

InChI:

InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

InChIKey:

JHIVVAPYMSGYDF-UHFFFAOYAY

Details...

Associated Data Sources and Commercial Suppliers

Filter

Disclaimer (Details...)

(Details...)

Supplemental Information

Links & References

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: -26

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: -26

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: -32 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: 154-156

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: 154-156

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: 312F

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: 154-156°

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: 156 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: 47(116F)

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: 47(116F)

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: 146F

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: 44 C (closed cup)

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

Freezing Point: -49F

No description available

Specific Gravity: 0.9478

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: 0.9478

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: 0.95

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: 0.947-0.950

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: 1.4507

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: 1.4507

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: 1.447-1.453

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

logP: 0.81

No description available

Solubility: 15%

No description available

Solubility: -0.60

No description available

Ionization Potential: 9.14 eV

No description available

Vapor Pressure: 5 mmHg

No description available

miscellaneous

Appearance: Water-white to pale-yellow liquid with a peppermint- or acetone-like odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Appearance: Oily liquid; odour reminiscent of peppermint and acetone

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizingagents.

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

Toxicity: ORL-RAT LD50 1620 mg kg-1, IPR-MUS LD50 1350 mg kg-1, SKN-RBT LD50 1000 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 injury, lung & eye irritation

See Chemical Safety

Safety: DANGER: FLAMMABLE, causes CNS injury, lung & eye irritation

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; headache; narcosis, coma; dermatitis; in animals: liver, kidney damage

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys

No description available

Incompatibilities and Reactivities: Oxidizers, nitric acid

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 25 ppm (100 mg/m 3 ) [skin] OSHA PEL ?: TWA 50 ppm (200 mg/m 3 )

No description available

Names and Synonyms

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

1,3-Cyclohexanone

257-058-7 [EINECS/ELINCS]

51209-49-5 [RN]

Cyclohexanal

Cyclohexanon

ketocyclohexane

oxocyclohexane

Cykloheksanon [Polish]

[2H10]cyclohexanone

108-94-1 [RN]

More...

Database ID(s)

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

(Details...)

Predicted Properties

LogP:	ACD/LogP: 0.76 XLogP: 0.90 ALOGPS: 1.03	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.76	ACD/LogD (pH 7.4):	0.76
ACD/BCF (pH 5.5):	2.23	ACD/BCF (pH 7.4):	2.23
ACD/KOC (pH 5.5):	61.89	ACD/KOC (pH 7.4):	61.89
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.452	Molar Refractivity:	27.8 cm³
Molar Volume:	102.9 cm³	Polarizability:	11.02 10^-24cm³
Surface Tension:	32.5 dyne/cm	Density:	0.953 g/cm³
Flash Point:	46.7 °C	Enthalpy of Vaporization:	39.25 kJ/mol
Boiling Point:	155.7 °C at 760 mmHg	Vapour Pressure:	2.99 mmHg at 25°C

(Details...)

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  0.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31 deg C
    BP  (exp database):  155.4 deg C
    VP  (exp database):  4.33E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.408e+004
       log Kow used: 0.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44013 mg/L
    Wat Sol (Exper. database match) =  25000.00
       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 :   5.11E-005  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
   Exper Database: 9.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (exp database)
  Log Kaw used:  -3.434  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6365
   Biowin6 (MITI Non-Linear Model):   0.8466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1559
 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):  577 Pa (4.33 mm Hg)
  Log Koa (Koawin est  ): 4.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-009 
       Octanol/air (Koa) model:  4.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  3.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0971 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.15
      Log Koc:  1.180 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (expkow database)

 Volatilization from Water:
    Henry LC:  9E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      65.46  hours   (2.727 days)
    Half-Life from Model Lake :      797.2  hours   (33.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4               40.2         1000       
   Water     44.3            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 347 hr

(Details...)

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 10, 0, 0, 6, 1, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.79
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.72
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.45
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.21
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.12
Other Enzymes	HIVPR, HIV protease	1hpx	0.11