ChemSpider 2D Image | dimethoxyethane | C4H10O2

dimethoxyethane

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID13836589

More details:



Featured data source



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

1,2-Dimethoxyethan [German] [ACD/IUPAC Name]
1,2-Dimethoxyethane [ACD/IUPAC Name]
1,2-Dimethoxy-ethane
1,2-Diméthoxyéthane [French] [ACD/IUPAC Name]
1,2-DME
1,2-Ethanediol dimethyl ether
110-71-4 [RN]
203-794-9 [EINECS]
dimethoxyethane [Wiki]
DME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

256382_ALDRICH [DBID]
259527_ALDRICH [DBID]
307432_ALDRICH [DBID]
38568_FLUKA [DBID]
72405_FLUKA [DBID]
AI3-61007 [DBID]
BRN 1209237 [DBID]
CCRIS 4693 [DBID]
E27408_ALDRICH [DBID]
HSDB 73 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-30363]
    • Stability:

      Stable, but explosive peroxides may form on exposureto air. Test for the presence of peroxides before heating.Avoid heat, light, air. Highly flammable. Store under inert gas. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 800 mg kg-1, ORL-MUS LD50 3200 mg kg-1, IPR-MUS LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30363]
      20/21/36/37/39 Novochemy [NC-30363]
      3 Alfa Aesar A12986
      53-45 Alfa Aesar A12986
      60-61-11-19-20 Alfa Aesar A12986
      Danger Alfa Aesar A12986
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12986
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A12986
      GHS07; GHS09 Novochemy [NC-30363]
      H225-H360FD-H332-EUH019 Alfa Aesar A12986
      H304; H403 Novochemy [NC-30363]
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar A12986
      P305+P351+P338; P376; P270 Novochemy [NC-30363]
      R11,R19,R36/37/38,60,R61 SynQuest 2108-1-00
      R22 Novochemy [NC-30363]
      S23,S24/25,S26,S36/37/39,S45,S53 SynQuest 2108-1-00
      Safety glasses. Suitable ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-30363]
    • Chemical Class:

      A diether that is the 1,2-dimethyl ether of ethane-1,2-diol. ChEBI CHEBI:42263
  • Gas Chromatography
    • Retention Index (Kovats):

      571 (estimated with error: 68) NIST Spectra mainlib_114591, replib_61626, replib_228322
      646 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 110714; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      635 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 110714; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 110714; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      608 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 110714; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      918 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 110714; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      669.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 110714; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      641 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110714; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110714; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      646 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 110714; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      630 (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: 110714; 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
      609.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110714; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      614.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110714; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      935 (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: 260 C; CAS no: 110714; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 84.5±0.0 °C at 760 mmHg
Vapour Pressure: 80.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.4±0.0 kJ/mol
Flash Point: 0.0±0.0 °C
Index of Refraction: 1.367
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.65
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.65
Polar Surface Area: 18 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 107.3±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) =  -0.21
    Log Kow (Exper. database match) =  -0.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  79.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -58 deg C
    BP  (exp database):  85 deg C
    VP  (exp database):  4.80E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.88e+005
       log Kow used: -0.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.995E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (exp database)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0099
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.6474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2144
 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):  6.4E+003 Pa (48 mm Hg)
  Log Koa (Koawin est  ): 3.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-010 
       Octanol/air (Koa) model:  2.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-008 
       Mackay model           :  3.75E-008 
       Octanol/air (Koa) model:  2.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6748 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      520.4  hours   (21.68 days)
    Half-Life from Model Lake :       5757  hours   (239.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            9.37         1000       
   Water     47.5            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 344 hr




                    

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