Found 164 results

Search term: MF = 'C_{5}H_{6}O_{2}'

ChemSpider 2D Image | 106456 | C5H6O2

106456

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID19259

More details:






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

106456
224-570-7 [EINECS]
3-(Hydroxymethyl)furan
3-Furancarbinol
3-Furanmethanol [ACD/Index Name]
3-Furfuryl alcohol
3-Furylcarbinol
3-Furylmethanol [ACD/IUPAC Name]
3-Furylmethanol [German] [ACD/IUPAC Name]
3-Furylméthanol [French] [ACD/IUPAC Name]
More...

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

MFCD00005352 [DBID]
196398_ALDRICH [DBID]
48065_FLUKA [DBID]
6E4MK4DV6C [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
ZINC02037862 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20959]
    • Safety:

      20/21/22 Novochemy [NC-20959]
      20/21/36/37/39 Novochemy [NC-20959]
      Flammable/Irritant/Air Sensitive SynQuest 2H01-1-17
      GHS02; GHS07 Biosynth W-200375
      GHS07; GHS09 Novochemy [NC-20959]
      H226; H315; H319; H335 Biosynth W-200375
      H332; H403 Novochemy [NC-20959]
      IRRITANT Matrix Scientific 064578
      P261; P305+P351+P338 Biosynth W-200375
      P305+P351+P338; P376; P270 Novochemy [NC-20959]
      R52/53 Novochemy [NC-20959]
      Warning Biosynth W-200375
      Warning Novochemy [NC-20959]
  • Gas Chromatography
    • Retention Index (Kovats):

      885 (estimated with error: 89) NIST Spectra mainlib_239537, replib_118115
    • Retention Index (Normal Alkane):

      835 (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: 4412913; 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
      1684 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 4412913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lin, P.; Cai, J.; Li, J.; Sang, W.; Su, Q., Constituents of the essential oil of Hemerocallis flava day lily, Flavour Fragr. J., 18, 2003, 539-541.) NIST Spectra nist ri
      1670 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 3C/min => 190C =>10C/min =>250C(5min); CAS no: 4412913; Active phase: CP-Wax 52CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 68, 2000, 167-174.) NIST Spectra nist ri
      1679 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 4412913; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) NIST Spectra nist ri
    • Retention Index (Linear):

      1649 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 2 min; Start time: 5 min; CAS no: 4412913; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pena, R.M.; Barciela, J.; Herrero, C.; Garcia-Martin, S., Optimization of solid-phase microextraction methods for GC-MS determination of terpenes in wine, J. Sci. Food Agric., 85, 2005, 1227-1234.) NIST Spectra nist ri
      1655 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 4412913; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.10
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.10
Polar Surface Area: 33 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 86.0±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) =  0.45
    Log Kow (Exper. database match) =  0.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.429  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  79-80 @ 17 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.125e+005
       log Kow used: 0.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.204e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (exp database)
  Log Kaw used:  -5.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5504
   Biowin6 (MITI Non-Linear Model):   0.7178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 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):  50.9 Pa (0.382 mm Hg)
  Log Koa (Koawin est  ): 5.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-008 
       Octanol/air (Koa) model:  5.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.71E-006 
       Octanol/air (Koa) model:  4.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0454 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.492
      Log Koc:  0.929 

 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: 0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  2.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2673  hours   (111.4 days)
    Half-Life from Model Lake : 2.925E+004  hours   (1219 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           2.47         1000       
   Water     46.8            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 350 hr




                    

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