ChemSpider 2D Image | 1-Methoxyhexane | C7H16O

1-Methoxyhexane

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID70849

More details:






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

1-Methoxyhexan [German] [ACD/IUPAC Name]
1-Methoxyhexane [ACD/IUPAC Name]
1-Méthoxyhexane [French] [ACD/IUPAC Name]
225-263-0 [EINECS]
4747-07-3 [RN]
Ether, hexyl methyl
Hexane, 1-methoxy- [ACD/Index Name]
Hexyl Methyl Ether
Methyl hexyl ether
More...

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

R99K6ANQ7T [DBID]
UNII:R99K6ANQ7T [DBID]
UNII-R99K6ANQ7T [DBID]
ZINC02560611 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar A17207
      3 Alfa Aesar A17207
      7-33-60 Alfa Aesar A17207
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17207
      H226 Alfa Aesar A17207
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A17207
      Warning Alfa Aesar A17207
  • Gas Chromatography
    • Retention Index (Kovats):

      793 (estimated with error: 68) NIST Spectra mainlib_333921, replib_152481
    • Retention Index (Normal Alkane):

      824 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4747073; 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
      816 (Program type: Ramp; Column cl... (show more) ass: 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: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
      818 (Program type: Ramp; Column cl... (show more) ass: 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: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri
      832 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.10 mm; Column length: 10 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 4747073; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 110, 2008, 751-761., 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: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 4747073; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H.; Zawirska-Wojtasiak, R.; Wasowicz, E., Application of headspace - solid phase microextraction and multivariate analysis for plant oils differentiation, Food Chem., 83, 2003, 515-522.) NIST Spectra nist ri
      826.6 (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(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 4747073; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4747073; 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
      941 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
      940 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 4747073; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri
    • Retention Index (Linear):

      808 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 4747073; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      822.8 (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: 4747073; 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
      823 (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: 4747073; 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
      924 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 4747073; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) 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: 125.9±3.0 °C at 760 mmHg
Vapour Pressure: 14.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±0.0 kJ/mol
Flash Point: 21.0±5.7 °C
Index of Refraction: 1.397
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.25
ACD/KOC (pH 5.5): 810.36
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.25
ACD/KOC (pH 7.4): 810.36
Polar Surface Area: 9 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 150.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  126.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  726.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1825.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-003  atm-m3/mole
   Group Method:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4533
   Biowin2 (Non-Linear Model)     :   0.4435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6158
   Biowin6 (MITI Non-Linear Model):   0.7773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2319
 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):  1.8E+003 Pa (13.5 mm Hg)
  Log Koa (Koawin est  ): 3.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-009 
       Octanol/air (Koa) model:  5.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-008 
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0005 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 1.242 (BCF = 17.47)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.00268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.336  hours
    Half-Life from Model Lake :        105  hours   (4.373 days)

 Removal In Wastewater Treatment:
    Total removal:              52.77  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:               50.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.55            16           1000       
   Water     40.5            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.291           3.24e+003    0          
     Persistence Time: 161 hr




                    

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