ChemSpider 2D Image | 1-Ethoxybutane | C6H14O

1-Ethoxybutane

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID11849

More details:






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

1-Butyl ethyl ether
1-Ethoxybutan [German] [ACD/IUPAC Name]
1-Ethoxybutane [ACD/IUPAC Name]
1-Éthoxybutane [French] [ACD/IUPAC Name]
211-055-7 [EINECS]
628-81-9 [RN]
Butane, 1-ethoxy- [ACD/Index Name]
BUTYL ETHYL ETHER
ethyl butyl ether
ethyl n-butyl ether
More...

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

NO396R19PJ [DBID]
UNII-NO396R19PJ [DBID]
03200_FLUKA [DBID]
268925_ALDRICH [DBID]
TL8004302 [DBID]
UN 1179 [DBID]
UN1179 [DBID]
UNII:NO396R19PJ [DBID]
ZINC02031618 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may form peroxides in storage if incontact with air. Highly flammable. Incompatible withoxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1870 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11/20/2022 Alfa Aesar A17963
      11/20/2022 12:00:00 AM Alfa Aesar A17963
      11-20/22 Alfa Aesar A17963
      3 Alfa Aesar A17963
      36 Alfa Aesar A17963
      Danger Alfa Aesar A17963
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17963
      H225-H302-H332 Alfa Aesar A17963
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A17963
      Safety glasses. Adequate ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 68) NIST Spectra mainlib_118183, replib_19947, replib_229804
      669 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 628819; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 628819; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 83, 1987, 56-58.) NIST Spectra nist ri
      665 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 628819; 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
      668 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 628819; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      684 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 628819; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      686 (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: 628819; 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
      648 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; 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
      685 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; 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
      668.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628819; 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
      673.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628819; 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
      788 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 628819; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      802.9 (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: 628819; 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
    • Retention Index (Linear):

      780 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 628819; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) 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: 92.2±3.0 °C at 760 mmHg
Vapour Pressure: 59.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±0.0 kJ/mol
Flash Point: -5.6±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 289.64
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.64
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.03
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -124 deg C
    BP  (exp database):  92.3 deg C
    VP  (exp database):  5.16E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2128
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5527.8 mg/L

 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:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -0.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4600
   Biowin2 (Non-Linear Model)     :   0.4930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2630  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6081
   Biowin6 (MITI Non-Linear Model):   0.7730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2059
 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):  6.88E+003 Pa (51.6 mm Hg)
  Log Koa (Koawin est  ): 2.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-010 
       Octanol/air (Koa) model:  2.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-008 
       Mackay model           :  3.49E-008 
       Octanol/air (Koa) model:  1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5182 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :      99.58  hours   (4.149 days)

 Removal In Wastewater Treatment:
    Total removal:              43.38  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.47  percent
    Total to Air:               41.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.49            12.1         1000       
   Water     48.2            208          1000       
   Soil      42.2            416          1000       
   Sediment  0.159           1.87e+003    0          
     Persistence Time: 109 hr




                    

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