ChemSpider 2D Image | 3-Methyl-3-buten-2-one | C5H8O

3-Methyl-3-buten-2-one

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID12591

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methyl isopropenyl ketone
3-Buten-2-one, 3-methyl- [ACD/Index Name]
3-Methyl-3-buten-2-on [German] [ACD/IUPAC Name]
3-Methyl-3-buten-2-one [ACD/IUPAC Name]
3-Méthyl-3-butén-2-one [French] [ACD/IUPAC Name]
3-Methylbut-3-en-2-one
212-405-1 [EINECS]
2-Methyl-1-buten-3-one
2-Methyl-1-butene-3-one
3- Methyl-3- butene-2- one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1071241 [DBID]
CCRIS 5317 [DBID]
HSDB 1164 [DBID]
NSC 24150 [DBID]
NSC24150 [DBID]
UN1246 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      621 (estimated with error: 57) NIST Spectra mainlib_513, replib_149565, replib_19347
      643 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 814788; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      654 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 814788; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      693 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 814788; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; End time: 40 min; Start time: 2 min; CAS no: 814788; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 45, 1997, 233-236.) NIST Spectra nist ri
      647.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 814788; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      620 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 814788; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Heravi, M.J.; Sereshti, H., Determination of Essential Oil Components of Artemisia haussknechtii Boiss. using Simultaneous Hydrodistillation-Static Headspace Liquid Phase Microextraction - Gas Chromatography Mass Spectrometry, J. Chromatogr. A, 1160, 2007, 81-89., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 814788; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Sereshti, H.; Samadi, S., Comparison of hydrodistillation-headspace liquid phase microextraction techniques with hydrodistillation in determination of essential oils in Artemisia Haussknechtii Boiss, JSUT, 33(2), 2007, 7-17.) NIST Spectra nist ri
      653 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 814788; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 50, 2002, 5386-5390.) NIST Spectra nist ri
      1006 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 235 C; End time: 30 min; Start time: 4 min; CAS no: 814788; Active phase: DB-Wax; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Qian, M.C.; Wang, Y., Seasonal Variations of Volatile Composition and Odor Activity Value of "Marion" (Rubus spp. hyb) and "Thornless Evergreen" (R.laciniatus L.) Blackberries, J. Food. Sci., 70(1), 2005, c13-c20.) NIST Spectra nist ri
      987 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 814788; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1000 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 814788; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      991 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 814788; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 98.0±0.0 °C at 760 mmHg
Vapour Pressure: 40.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 11.0±11.9 °C
Index of Refraction: 1.397
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.56
ACD/KOC (pH 5.5): 133.74
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 133.74
Polar Surface Area: 17 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 21.3±3.0 dyne/cm
Molar Volume: 103.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -54 deg C
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.961e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6286.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-005  atm-m3/mole
   Group Method:   8.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -2.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.7363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1380
 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):  5.96E+003 Pa (44.7 mm Hg)
  Log Koa (Koawin est  ): 3.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-010 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-008 
       Mackay model           :  4.03E-008 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4980 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 2.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.04
      Log Koc:  0.781 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.122  hours
    Half-Life from Model Lake :      154.6  hours   (6.442 days)

 Removal In Wastewater Treatment:
    Total removal:               6.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                4.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            3.41         1000       
   Water     47.3            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 245 hr




                    

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