InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7016
Empirical Formula:	C₅H₁₀O
Molecular Weight:	86.1323
Nominal Mass:	86 Da
Average Mass:	86.1323 Da
Monoisotopic Mass:	86.073165 Da

Systematic Name:

pentan-3-one

SMILES:

O=C(CC)CC

InChI:

InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

InChIKey:

FDPIMTJIUBPUKL-UHFFFAOYAJ

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -39

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: -40 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: 102-103

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: 215F

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: 102 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: 7(45F)

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: 12 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

Freezing Point: -44F

No description available

Specific Gravity: 0.812

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: 0.81

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: 1.3920

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

Solubility: 5%

No description available

Ionization Potential: 9.32 eV

No description available

miscellaneous

Appearance: Colorless liquid with an acetone-like odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with strong bases, reducing agents, strong oxidizing agents.

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

Toxicity: ORL-RAT LD50 2140 mg kg-1, ORL-MUS LD50 3100 mg kg-1, IVN-MUS LD50 513 mg kg-1, SKN-RBT LD50 20 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, causes narcosis, irritation

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately

No description available

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

No description available

Symptoms: Irritation eyes, skin, mucous membrane, respiratory system; cough, sneezing

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Strong oxidizers, alkalis, mineral acids, (hydrogen peroxide + nitric acid)

No description available

Personal protection and Sanitation: Skin: No recommendation Eyes: Prevent eye contact Wash skin: Daily Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 200 ppm (705 mg/m 3 ) OSHA PEL ?: none

No description available

Names and Synonyms

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

diethyl ketone

DIETHYLKETONE

Methylbutanone

Methylbutanone (VAN)

148584-48-9 [RN]

202-490-3 [EINECS/ELINCS]

202-491-9 [EINECS/ELINCS]

247-787-9 [EINECS/ELINCS]

26545-73-3 [RN]

26602-95-9 [RN]

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: 0.91 XLogP: 0.70 ALOGPS: 1.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.91	ACD/LogD (pH 7.4):	0.91
ACD/BCF (pH 5.5):	2.87	ACD/BCF (pH 7.4):	2.87
ACD/KOC (pH 5.5):	74.05	ACD/KOC (pH 7.4):	74.05
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.383	Molar Refractivity:	25.24 cm³
Molar Volume:	108.1 cm³	Polarizability:	10 10^-24cm³
Surface Tension:	22.6 dyne/cm	Density:	0.796 g/cm³
Flash Point:	12.8 °C	Enthalpy of Vaporization:	34.03 kJ/mol
Boiling Point:	101 °C at 760 mmHg	Vapour Pressure:	35.8 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.75
    Log Kow (Exper. database match) =  0.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39 deg C
    BP  (exp database):  101.9 deg C
    VP  (exp database):  3.77E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.814e+004
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.81e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33457 mg/L
    Wat Sol (Exper. database match) =  48100.00
       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 :   8.73E-005  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
   Exper Database: 8.88E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (exp database)
  Log Kaw used:  -2.440  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.430
      Log Koa (experimental database):  3.200

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.7913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.8545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3370
 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):  5.03E+003 Pa (37.7 mm Hg)
  Log Koa (Exp database): 3.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-010 
       Octanol/air (Koa) model:  3.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-008 
       Mackay model           :  4.77E-008 
       Octanol/air (Koa) model:  3.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4618 E-12 cm3/molecule-sec
      Half-Life =     4.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.395
      Log Koc:  0.869 

 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: 0.99 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.066  hours
    Half-Life from Model Lake :      154.9  hours   (6.454 days)

 Removal In Wastewater Treatment:
    Total removal:               6.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                4.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.3            128          1000       
   Water     42.3            360          1000       
   Soil      45.4            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 281 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.87
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.39
Metalloenzymes	ADA, adenosine deaminase	1stw	0.33
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Spectra

Type: CNMR

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.

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Date	Severity	Status	Feedback
2/7/2008 4:10:22 AM	Normal	Fixed	Remove all identifiers with Chloro in! Verdict: Chloro identifiers removed