InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	8526
Empirical Formula:	C₆H₁₀O
Molecular Weight:	98.143
Nominal Mass:	98 Da
Average Mass:	98.143 Da
Monoisotopic Mass:	98.073165 Da

Systematic Name:

4-methylpent-3-en-2-one

SMILES:

O=C(\C=C(/C)C)C Copy

InChI:

InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 Copy

InChIKey:

SHOJXDKTYKFBRD-UHFFFAOYAQ

Std. InChI:

InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 Copy

Std. InChIKey:

SHOJXDKTYKFBRD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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

2-Methyl-2-penten-4-one

3-penten-2-one, 4-methyl-

4-Methyl-3-penten-2-on [German]

4-Methyl-3-pentene-2-one

4-Methylpent-3-en-2-one

141-79-7 [RN]

2,2-Dimethylvinyl methyl ketone

205-502-5 [EINECS/ELINCS]

2-Methyl-2-pentenone-4

2-Methyl-4-oxo-2-pentene

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

281832_ALDRICH

63940_FLUKA

AI3-07702

BRN 1361550

Caswell No. 547

EPA Pesticide Chemical Code 052401

FEMA No. 3368

FEMA Number 3368

HSDB 1195

NSC 38717

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.11	ACD/LogD (pH 7.4):	1.11
ACD/BCF (pH 5.5):	4.14	ACD/BCF (pH 7.4):	4.14
ACD/KOC (pH 5.5):	96.26	ACD/KOC (pH 7.4):	96.26
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.418	Molar Refractivity:	29.77 cm³
Molar Volume:	118.1 cm³	Polarizability:	11.8 10^-24cm³
Surface Tension:	23.2 dyne/cm	Density:	0.83 g/cm³
Flash Point:	30.6 °C	Enthalpy of Vaporization:	37.02 kJ/mol
Boiling Point:	132.7 °C at 760 mmHg	Vapour Pressure:	8.76 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -59 deg C
    BP  (exp database):  130 deg C
    VP  (exp database):  8.21E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8035
       log Kow used: 1.37 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.89e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4554.3 mg/L
    Wat Sol (Exper. database match) =  28900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-005  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
   Exper Database: 3.67E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -2.824  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.194
      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)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.6485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  1.09E+003 Pa (8.21 mm Hg)
  Log Koa (Koawin est  ): 4.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-009 
       Octanol/air (Koa) model:  3.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.9E-008 
       Mackay model           :  2.19E-007 
       Octanol/air (Koa) model:  3.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5840 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 Hrs
   Fraction sorbed to airborne particulates (phi): 1.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.91
      Log Koc:  1.038 

 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 = 0.353 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      16.82  hours
    Half-Life from Model Lake :      266.5  hours   (11.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           0.969        1000       
   Water     41.1            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0919          3.24e+003    0          
     Persistence Time: 315 hr

User Data

experimental physchem properties

Melting Point: -59

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: 129-130

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: 266F

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: 128-130

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: 30(86F)

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: 87F

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: -52F

No description available

Specific Gravity: 0.856

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: 0.862-0.868

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: 1.4440

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: 1.442-1.447

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: 3%

No description available

Ionization Potential: 9.08 eV

No description available

Vapor Pressure: 9 mmHg

No description available

miscellaneous

Appearance: Oily, colorless to light-yellow liquid with a peppermint- or honey-like odor.

Visual appearance of the given substance.

Appearance: Colourless oily liquid; unpleasant grassy-green or pungent, acrylic odour

Visual appearance of the given substance.

Safety: DANGER: FLAMMABLE, causes narcosis, irritation

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush immediately 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; narcosis, coma; in animals: liver, kidney damage; central nervous system effects

No description available

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

No description available

Incompatibilities and Reactivities: Oxidizers, acids

No description available

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

No description available

Exposure Limits: NIOSH REL : TWA 10 ppm (40 mg/m 3 ) OSHA PEL ?: TWA 25 ppm (100 mg/m 3 )

No description available

Medical Subject Headings Classification

SimBioSys LASSO

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