ChemSpider 2D Image | 3,4,5-Trimethoxytoluene | C10H14O3

3,4,5-Trimethoxytoluene

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID73027

More details:

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

1,2,3-Trimethoxy-5-methylbenzene [ACD/IUPAC Name]
1,2,3-Triméthoxy-5-méthylbenzène [French] [ACD/IUPAC Name]
1,2,3-Trimethoxy-5-methylbenzol [German] [ACD/IUPAC Name]
229-239-0 [EINECS]
3,4,5-Trimethoxytoluene
5-Methylpyrogallol trimethyl ether
6443-69-2 [RN]
Benzene, 1,2,3-trimethoxy-5-methyl- [ACD/Index Name]
MFCD00008397 [MDL number]
(3,4,5-Trimethoxy)toluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

227714_ALDRICH [DBID]
92196_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00391984 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15201
  • Gas Chromatography

    • Retention Index (Kovats):

      1361 (estimated with error: 68) NIST Spectra mainlib_236982, replib_134633, replib_108093

    • Retention Index (Normal Alkane):

      1368 (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: 4 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; CAS no: 6443692; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Benson, M.E.; Flath, R.A., Volatile Components of Safflower, J. Agric. Food Chem., 38(5), 1990, 1245-1248.) NIST Spectra nist ri
      1435 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 6443692; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      1410 (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: 6 K/min; Start T: 40 C; End T: 260 C; End time: 1 min; Start time: 4.6 min; CAS no: 6443692; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jurgens, A.; Dotterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 91(12), 2004, 1969-1980.) NIST Spectra nist ri
      1406.5 (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: 6443692; 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
      1408 (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: 6443692; 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
      1395.1 (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: 6443692; 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
      1407 (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: 6443692; 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
      1404.8 (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: 6443692; 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
      2041 (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: 6443692; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; CAS no: 6443692; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Benson, M.E.; Flath, R.A., Volatile Components of Safflower, J. Agric. Food Chem., 38(5), 1990, 1245-1248.) NIST Spectra nist ri

    • Retention Index (Linear):

      1400 (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: 6443692; 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: 6443692; 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
      1419 (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: 2.5 K/min; Start T: 45 C; End T: 180 C; End time: 20 min; Start time: 10 min; CAS no: 6443692; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 20, 2005, 318-320.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 74.4±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.70
ACD/KOC (pH 5.5): 249.86
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.70
ACD/KOC (pH 7.4): 249.86
Polar Surface Area: 28 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 177.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Modified Grain method)
    Subcooled liquid VP: 0.027 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):  951.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8149
   Biowin6 (MITI Non-Linear Model):   0.8628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5688
 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):  3.6 Pa (0.027 mm Hg)
  Log Koa (Koawin est  ): 6.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  5.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-005 
       Mackay model           :  6.67E-005 
       Octanol/air (Koa) model:  4.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6248 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.8
      Log Koc:  2.646 

 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 = 0.880 (BCF = 7.577)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.634  hours
    Half-Life from Model Lake :        131  hours   (5.459 days)

 Removal In Wastewater Treatment:
    Total removal:              55.76  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               54.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            1.27         1000       
   Water     69              900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 120 hr

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