ChemSpider 2D Image | 2,6-Dimethoxy-4-allylphenol | C11H14O3

2,6-Dimethoxy-4-allylphenol

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID196968

More details:

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

2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
2,6-Dimethoxy-4-allylphenol
229-600-2 [EINECS]
4-Allyl-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-ALLYL-2,6-DIMETHOXYPHENOL [ACD/IUPAC Name]
4-Allyl-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
6627-88-9 [RN]
Phenol, 2,6-dimethoxy-4- (2-propenyl)-
Phenol, 2,6-dimethoxy-4-(2-propen-1-yl)- [ACD/Index Name]
[6627-88-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3655 [DBID]
8VF00YWP89 [DBID]
MFCD00008655 [DBID]
A31601_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC16953 [DBID]
NSC60246 [DBID]
UNII:8VF00YWP89 [DBID]
UNII-8VF00YWP89 [DBID]
W365505_ALDRICH [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1581 (estimated with error: 89) NIST Spectra mainlib_249727, replib_8503

    • Retention Index (Normal Alkane):

      1560 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 6627889; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      1546 (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: 4 K/min; Start T: 60 C; End T: 260 C; CAS no: 6627889; Active phase: SPB-1; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Choo, L.-C.; Wong, S.-M.; Liew, K.-Y., Essential oil of nutmeg pericarp, J. Sci. Food Agric., 79, 1999, 1954-1957.) NIST Spectra nist ri
      1558 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kjallstrand, J.; Ramnas, O.; Petersson, G., Gas chromatographic and mass spectrometric analysis of 36 lignin-related methoxyphenols from uncontrolled combustion of wood, J. Chromatogr. A, 824, 1998, 205-210.) NIST Spectra nist ri
      1569 (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: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1575 (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: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1579 (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: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., 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: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1549.7 (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: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1604 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 6627889; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1609 (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 (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 6627889; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 6627889; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1610.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 6627889; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1596.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 6627889; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      2563 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (3 min) ^ 10 0C/min -> 90 0C ^ 2 0C/min -> 230 0C (37 min); CAS no: 6627889; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Fate of grape flavor precursors during storage on yeast lees, J. Agric. Food Chem., 57(12), 2009, 5468-5479., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 6627889; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., 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: 230 C; End time: 100 min; Start time: 5 min; CAS no: 6627889; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      2570 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 6627889; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cullere, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 52, 2004, 1653-1660.) NIST Spectra nist ri
      2534.6 (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: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 6627889; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 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
      2544 (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: 60 C; End T: 220 C; CAS no: 6627889; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choo, L.-C.; Wong, S.-M.; Liew, K.-Y., Essential oil of nutmeg pericarp, J. Sci. Food Agric., 79, 1999, 1954-1957.) NIST Spectra nist ri
      2559 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 6627889; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) NIST Spectra nist ri

    • Retention Index (Linear):

      1574 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 6627889; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      1615 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C =>5C/min =>85C(1min) =>3C/min =>165C=> 10C/min => 280C(3min); CAS no: 6627889; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 55, 2007, 4518-4525., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 6627889; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri
      1609 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 6627889; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      1602 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 6627889; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Marsaioli, A.J.; Amaral, M.C.E.; Bittrich, V., The fragrant floral oils of Tovomita species, Phytochemistry, 49(4), 1998, 1009-1012.) NIST Spectra nist ri
      2543 (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: 250 C; End time: 15 min; Start time: 3 min; CAS no: 6627889; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne's pocket melon, J. Agric. Food Chem., 54, 2006, 8177-8182.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 301.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 136.1±26.5 °C
Index of Refraction: 1.527
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.12
ACD/KOC (pH 5.5): 369.44
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.08
ACD/KOC (pH 7.4): 368.99
Polar Surface Area: 39 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 180.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000233  (Modified Grain method)
    Subcooled liquid VP: 0.0008 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):  307.4
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  545.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0894
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5691
   Biowin6 (MITI Non-Linear Model):   0.5726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5805
 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):  0.107 Pa (0.0008 mm Hg)
  Log Koa (Koawin est  ): 9.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.0578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.0332 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  816.7
      Log Koc:  2.912 

 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 = 1.268 (BCF = 18.53)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+005  hours   (1.197E+004 days)
    Half-Life from Model Lake : 3.134E+006  hours   (1.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0161          1.07         1000       
   Water     17.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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