ChemSpider 2D Image | tert-Butyl ethyl ether | C6H14O

tert-Butyl ethyl ether

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID11996

More details:

Featured data source
The Merck Index Online

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

tert-Butyl ethyl ether
1,1-Dimethylethyl ethyl ether
1731469 [Beilstein]
211-309-7 [EINECS]
2-Ethoxy-2-methylpropan [German] [ACD/IUPAC Name]
2-Ethoxy-2-methylpropane [ACD/IUPAC Name]
2-Éthoxy-2-méthylpropane [French] [ACD/IUPAC Name]
2-Methyl-2-ethoxypropane
3R9B16WR19
637-92-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KN4730200 [DBID]
03202_FLUKA [DBID]
253898_ALDRICH [DBID]
442795_SUPELCO [DBID]
CCRIS 4693 [DBID]
CCRIS 6061 [DBID]
e2 [DBID]
HSDB 7867 [DBID]
NCGC00091556-01 [DBID]
NSC 1069 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      609 (estimated with error: 68) NIST Spectra mainlib_118184, replib_61444, replib_229276
      620 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 637923; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 637923; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Boneva, S.; Toromanova-Petrova, P., Capillary gas chromatography of C1-C4 alkyl tert-butyl ethers, Chromatographia, 39(3/4), 1994, 224-227.) NIST Spectra nist ri
      612.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 637923; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Boneva, S.; Toromanova-Petrova, P., Capillary gas chromatography of C1-C4 alkyl tert-butyl ethers, Chromatographia, 39(3/4), 1994, 224-227.) NIST Spectra nist ri
      624 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 637923; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 637923; 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
      587 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 637923; 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

    • Retention Index (Normal Alkane):

      615.2 (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: 637923; 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
      620 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 637923; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 637923; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Verevkin, S.P.; Krasnykh, E.L.; Vasiltsova, T.V.; Heintz, A., Determination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched Ethers, J. Chem. Eng. Data, 48, 2003, 591-599.) NIST Spectra nist ri
      621 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 637923; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      615.4 (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: 40 C; End T: 250 C; Start time: 1 min; CAS no: 637923; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shoenmakers, P.J.; Oomen, J.L.M.M.; Blomberg, J.; Genuit, W.; van Velzen, G., Comparison of comprehensive two-dimensional gas chromatography and gas chromatography-mass spectrometry for the characterization of complex hydrocarbon mixtures, J. Chromatogr. A, 892, 2000, 29-46.) NIST Spectra nist ri
      670 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 637923; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 70.0±0.0 °C at 760 mmHg
Vapour Pressure: 142.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±3.0 kJ/mol
Flash Point: -19.4±0.0 °C
Index of Refraction: 1.387
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.84
ACD/KOC (pH 5.5): 216.31
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 216.31
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 134.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  127  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -94 deg C
    BP  (exp database):  73.1 deg C
    VP  (exp database):  1.24E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2640
       log Kow used: 1.92 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (20 deg C)
        Exper. Ref:  EVANS,TW & EDLUND,KR (1936)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13606 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  EVANS,TW & EDLUND,KR (1936)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-003  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
   Exper Database: 1.39E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.468E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -1.245  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1676
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.5927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0477
 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):  1.65E+004 Pa (124 mm Hg)
  Log Koa (Koawin est  ): 3.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-010 
       Octanol/air (Koa) model:  3.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-009 
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  2.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6014 E-12 cm3/molecule-sec
      Half-Life =     1.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.697
      Log Koc:  0.987 

 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 = 0.779 (BCF = 6.007)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00139 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.457  hours
    Half-Life from Model Lake :      100.7  hours   (4.194 days)

 Removal In Wastewater Treatment:
    Total removal:              37.54  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               35.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.3            29           1000       
   Water     47.5            360          1000       
   Soil      37              720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 144 hr

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