ChemSpider 2D Image | 3704 | C9H12O3

3704

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID210530

More details:






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

1-Methyl-3,5-dimethoxy-4-hydroxybenzene
2,6-Dimethoxy-4-methylphenol [German] [ACD/IUPAC Name]
2,6-DIMETHOXY-4-METHYLPHENOL [ACD/IUPAC Name]
2,6-Diméthoxy-4-méthylphénol [French] [ACD/IUPAC Name]
229-641-6 [EINECS]
3,5-Dimethoxy-4-hydroxytoluene
3704
4-Methyl-2,6-dimethoxyphenol
6638-05-7 [RN]
MFCD00017289 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FJJ5MYE75W [DBID]
531561_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3704 [DBID]
NSC 47901 [DBID]
NSC47901 [DBID]
UNII:FJJ5MYE75W [DBID]
UNII-FJJ5MYE75W [DBID]
W370401_ALDRICH [DBID]
ZINC00403494 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-19965]
      Pale yellow semi-solid, phenolic medicinal odour Food and Agriculture Organization of the United Nations 2,6-Dimethoxy-p-cresol
    • Safety:

      20/21/22 Novochemy [NC-19965]
      20/21/36/37/39 Novochemy [NC-19965]
      26-37 Alfa Aesar B21801
      36/37/38 Alfa Aesar B21801
      GHS07 Biosynth W-104757
      GHS07; GHS09 Novochemy [NC-19965]
      H304; H332 Novochemy [NC-19965]
      H315; H319; H335 Biosynth W-104757
      H315-H319-H335 Alfa Aesar B21801
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-19965]
      P261; P305+P351+P338 Biosynth W-104757
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21801
      R22 Novochemy [NC-19965]
      Warning Alfa Aesar B21801
      Warning Biosynth W-104757
      Warning Novochemy [NC-19965]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21801
  • Gas Chromatography
    • Retention Index (Kovats):

      1473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 6638057; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1498 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 180 C; CAS no: 6638057; Active phase: OV-1; Substrate: Chromosorb W HMDS (100-120 mesh); Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 152, 1978, 211-213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1403 (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: 6638057; 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
      1473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6638057; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1404.4 (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: 6638057; 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
      1447.1 (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: 6638057; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1451.3 (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: 6638057; 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
      1442.9 (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: 6638057; 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
      2332 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 6638057; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2316.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>230C(25min) =>10C/min => 270C (21min); CAS no: 6638057; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cadahia, E.; Fernandez de Simon, B.; Jalocha, J., Volatile compounds in Spanish, French, and American oak woods after natural seasoning and toasting, J. Agric. Food Chem., 51, 2003, 5923-5932.) NIST Spectra nist ri
      2343.9 (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: 6638057; 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
      2359.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 6 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; CAS no: 6638057; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Fiddler, W.; Doerr, R.C.; Wasserman, A.E., Composition of an ether-soluble fraction of a liquid smoke solution, J. Agric. Food Chem., 18(2), 1970, 310-312.) NIST Spectra nist ri
    • Retention Index (Linear):

      2350 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 6638057; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri
      2349 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 6638057; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168.) 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: 268.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.1±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.25
ACD/KOC (pH 5.5): 184.15
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.24
ACD/KOC (pH 7.4): 183.92
Polar Surface Area: 39 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 152.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.002  (Modified Grain method)
    Subcooled liquid VP: 0.0045 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):  2173
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5412.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1018
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7252
   Biowin6 (MITI Non-Linear Model):   0.8006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5511
 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):  0.6 Pa (0.0045 mm Hg)
  Log Koa (Koawin est  ): 8.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9352 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.2
      Log Koc:  2.360 

 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 = 0.617 (BCF = 4.136)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1631  hours   (67.95 days)
    Half-Life from Model Lake :  1.79E+004  hours   (745.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0899          1.27         1000       
   Water     37.3            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 714 hr




                    

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