Found 2644 results

Search term: MF = 'C_{9}H_{12}O_{3}'

ChemSpider 2D Image | dimethoxyanisole | C9H12O3

dimethoxyanisole

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID21111804

More details:






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

1,2,3-Trimethoxybenzene [ACD/IUPAC Name]
1,2,3-Triméthoxybenzène [French] [ACD/IUPAC Name]
1,2,3-Trimethoxybenzol [German] [ACD/IUPAC Name]
211-207-2 [EINECS]
634-36-6 [RN]
Benzene, 1,2,3-trimethoxy- [ACD/Index Name]
dimethoxyanisole
MFCD00008358 [MDL number]
Pyrogallol trimethyl ether
1,2,3-Trimethoxy Benzene
More...

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

MRE1O894FG [DBID]
137995_ALDRICH [DBID]
92159_FLUKA [DBID]
AI3-02077 [DBID]
CCRIS 4693 [DBID]
NSC 10124 [DBID]
NSC10124 [DBID]
UNII:MRE1O894FG [DBID]
UNII-MRE1O894FG [DBID]
ZINC00152503 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30071]
      WHITE TO DARK BEIGE POWDER Indofine [CS-943]
    • Safety:

      20/21/22 Novochemy [NC-30071]
      20/21/36/37/39 Novochemy [NC-30071]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14572
      GHS07 Biosynth Q-200055
      GHS07; GHS09 Novochemy [NC-30071]
      H304; H403 Novochemy [NC-30071]
      H315; H319; H335 Biosynth Q-200055
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30071]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200055
      R22 Novochemy [NC-30071]
      Warning Biosynth Q-200055
      Warning Novochemy [NC-30071]
    • Chemical Class:

      A methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. ChEBI CHEBI:86529, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86529
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 68) NIST Spectra mainlib_333380, replib_101063, replib_32982, replib_236640
    • Retention Index (Normal Alkane):

      1317 (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: 634366; 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.) NIST Spectra nist ri
      1307 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 240 C; CAS no: 634366; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1315 (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: 634366; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Astiasaran, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 48, 2000, 2395-2400.) NIST Spectra nist ri
      1312.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 634366; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri
      1313.3 (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: 634366; 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
    • Retention Index (Linear):

      1315.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 634366; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1309 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 634366; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) 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: 235.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 70.4±19.1 °C
Index of Refraction: 1.485
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 163.53
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.69
ACD/KOC (pH 7.4): 163.53
Polar Surface Area: 28 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 161.4±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) =  1.50
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0349  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    BP  (exp database):  235 deg C
    Subcooled liquid VP: 0.0572 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):  3096
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   2.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8233
   Biowin6 (MITI Non-Linear Model):   0.8866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8451
 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):  7.63 Pa (0.0572 mm Hg)
  Log Koa (Koawin est  ): 5.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-007 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  1.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.4
      Log Koc:  2.437 

 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 = 0.478 (BCF = 3.007)
       log Kow used: 1.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.588  hours
    Half-Life from Model Lake :      126.1  hours   (5.253 days)

 Removal In Wastewater Treatment:
    Total removal:              54.01  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               52.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            1.27         1000       
   Water     81              900          1000       
   Soil      17.3            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 103 hr




                    

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