Found 360 results

Search term: MF = 'C_{5}H_{10}O_{2}'

ChemSpider 2D Image | 1616385 | C5H10O2

1616385

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID7963

More details:






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

115-22-0 [RN]
1616385
1-Hydroxy-1-methylethyl methyl ketone
2-Butanone, 3-hydroxy-3-methyl- [ACD/Index Name]
2-Hydroxy-2-methyl-3-butanone
2-Methyl-2-hydroxybutan-3-one
3-Hydroxy-3-methyl-2-butanon [German] [ACD/IUPAC Name]
3-Hydroxy-3-methyl-2-butanone [ACD/IUPAC Name]
3-Hydroxy-3-méthyl-2-butanone [French] [ACD/IUPAC Name]
3-hydroxy-3-methylbutan-2-one
More...

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

AI3-23404 [DBID]
CCRIS 4693 [DBID]
H39604_ALDRICH [DBID]
NSC 5576 [DBID]
NSC5576 [DBID]
ZINC01687020 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29763]
    • Safety:

      10 Alfa Aesar 43724
      20/21/22 Novochemy [NC-29763]
      20/21/36/37/39 Novochemy [NC-29763]
      3 Alfa Aesar 43724
      7-33-43-60 Alfa Aesar 43724
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar 43724
      GHS07; GHS09 Novochemy [NC-29763]
      H226 Alfa Aesar 43724
      H332; H403 Novochemy [NC-29763]
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar 43724
      P305+P351+P338; P376; P270 Novochemy [NC-29763]
      R52/53 Novochemy [NC-29763]
      Warning Alfa Aesar 43724
      Warning Novochemy [NC-29763]
  • Gas Chromatography
    • Retention Index (Kovats):

      746 (estimated with error: 89) NIST Spectra mainlib_1208, replib_114722
      691 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 115220; 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
      700 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 115220; 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):

      778 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 115220; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      779 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 115220; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      1262 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 115220; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 115220; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      1238 (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: 115220; 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
      1243 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 115220; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri
      1247 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; Start time: 1 min; CAS no: 115220; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 50(6), 2003, 278-285.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.5±6.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.75
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.75
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 105.7±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  140.5 deg C
    VP  (exp database):  6.19E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.13e+005
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2028e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.3503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5949
   Biowin6 (MITI Non-Linear Model):   0.7043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1288
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  825 Pa (6.19 mm Hg)
  Log Koa (Koawin est  ): 3.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-009 
       Octanol/air (Koa) model:  5.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-007 
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  4.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3028 E-12 cm3/molecule-sec
      Half-Life =     8.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.54  hours   (1.856 days)
    Half-Life from Model Lake :      570.6  hours   (23.78 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.28            273          1000       
   Water     51.9            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 536 hr




                    

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