ChemSpider 2D Image | Isomaltol | C6H6O3

Isomaltol

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID17845

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1-(3-Hydroxy-2-furanyl)ethanone
1-(3-Hydroxy-2-furyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Hydroxy-2-furyl)ethanone [ACD/IUPAC Name]
1-(3-Hydroxy-2-furyl)éthanone [French] [ACD/IUPAC Name]
1-(3-hydroxyfuran-2-yl)ethanone
2-Acetyl-3-hydroxyfuran
3420-59-5 [RN]
3-Hydroxy-2-furyl Methyl Ketone
76NST80C38
Ethanone, 1-(3-hydroxy-2-furanyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:76NST80C38 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1008 (estimated with error: 89) NIST Spectra mainlib_2553
    • Retention Index (Normal Alkane):

      1002.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 3420595; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      995 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 8 min; CAS no: 3420595; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishibori, S.; Bernhard, R.A., Model system for cookies: Volatile components formed from the reaction of sugar and .beta.-alanine, J. Agric. Food Chem., 41(12), 1993, 2374-2377.) NIST Spectra nist ri
      978 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 250 C; End time: 45 min; Start time: 15 min; CAS no: 3420595; Active phase: HP-5; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique, in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s), 1998, 225-243.) NIST Spectra nist ri
      981 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 250 C; Start time: 5 min; CAS no: 3420595; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 220 C; CAS no: 3420595; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 28, 1988, 141-148.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 207.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 79.2±21.8 °C
Index of Refraction: 1.508
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 110.43
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.71
Polar Surface Area: 50 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 102.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    MP  (exp database):  100 deg C
    Subcooled liquid VP: 0.0768 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.12e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.8420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5358
   Biowin6 (MITI Non-Linear Model):   0.6146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2545
 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):  10.2 Pa (0.0768 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2420 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.41
      Log Koc:  1.617 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.446E+005  hours   (2.686E+004 days)
    Half-Life from Model Lake : 7.032E+006  hours   (2.93E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0209          1.28         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 543 hr




                    

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