ChemSpider 2D Image | 2-Methyltetrahydrofuran | C5H10O

2-Methyltetrahydrofuran

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID7028

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

2-Methyltetrahydrofuran [ACD/IUPAC Name]
246-769-8 [EINECS]
2-MeTHF
2-Methyl-4,5-dihydrofuran
2-Methyloxolane
2-Methyltetrahydrofuran [German] [ACD/IUPAC Name]
2-Methyltetrahydrofuran ZerO2(R)
2-METHYLTETRAHYDROFURAN, (R)-
2-METHYLTETRAHYDROFURAN, (S)-
2-Méthyltétrahydrofurane [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LU2800000 [DBID]
UNII:FCD0VD8ALF [DBID]
155810_ALDRICH [DBID]
414247_ALDRICH [DBID]
673277_ALDRICH [DBID]
69272_FLUKA [DBID]
85488_FLUKA [DBID]
AI3-25425 [DBID]
BMJ1H607V6 [DBID]
BRN 0102448 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-19856]
    • Stability:

      Stable, but highly flammable. Incompatible with oxidizing agents, strongacids, strong bases. May form explosive peroxides in storage, so often suppliedwith an inhibitor added. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SKN-RBT LD50 4500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/19/2013 12:00:00 AM Alfa Aesar L07356
      11-19 Alfa Aesar L07356
      19-Nov Alfa Aesar L07356
      20/21/22 Novochemy [NC-19856]
      20/21/36/37/39 Novochemy [NC-19856]
      3 Alfa Aesar L07356
      9-16-33-60 Alfa Aesar L07356
      Danger Alfa Aesar L07356
      Danger Biosynth Q-200308
      DANGER: FLAMMABLE, burns skin and eyes Alfa Aesar L07356
      EUH019; H225 Biosynth Q-200308
      FLAMMABLE Alfa Aesar L07356
      GHS02 Biosynth Q-200308
      GHS07; GHS09 Novochemy [NC-19856]
      H225-EUH019 Alfa Aesar L07356
      H332; H403 Novochemy [NC-19856]
      Highly Flammable/Harmful/Irritant/Corrosive SynQuest 2H10-1-01
      Highly Flammable/Irritant SynQuest 2H10-1-01, 61538
      P210 Biosynth Q-200308
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L07356
      P305+P351+P338; P376; P270 Novochemy [NC-19856]
      R52/53 Novochemy [NC-19856]
      Safety glasses, good ventilation. Test for the presence of peroxides before use. Removesources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-19856]
  • Gas Chromatography
    • Retention Index (Kovats):

      650 (estimated with error: 68) NIST Spectra mainlib_597, replib_118204, replib_151651
      661 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 96479; 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
      669 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 96479; 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
      925 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 96479; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 96479; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96479; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      674 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96479; 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
      685.4 (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(1min) =>20C/min =>120C(8min) =>20C/min => 260C (2min); CAS no: 96479; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Sanches-Silva, A.; Lopez-Hernandez, J.; Paseiro-Losada, P., Profiling flavor compounds of potato crisps during storage using solid-phase microextraction, J. Chromatogr. A, 1064, 2005, 239-245.) NIST Spectra nist ri
      682 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 96479; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
      678 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 96479; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      664 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 96479; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      951 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 96479; 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
    • Retention Index (Linear):

      876 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min => 60C =>6C/min =>160C =>20C/min =>220C(1min); CAS no: 96479; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A., Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages, Talanta, 72, 2007, 1552-1563.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 79.9±0.0 °C at 760 mmHg
Vapour Pressure: 96.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: -11.1±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 84.79
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 84.79
Polar Surface Area: 9 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 99.8±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  104  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  78 deg C
    VP  (exp database):  9.73E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8861
       log Kow used: 1.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.39e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41371 mg/L
    Wat Sol (Exper. database match) =  139000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
   Exper Database: 9.30E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -2.420  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5294
   Biowin6 (MITI Non-Linear Model):   0.6298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1787
 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):  1.3E+004 Pa (97.3 mm Hg)
  Log Koa (Koawin est  ): 3.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-010 
       Octanol/air (Koa) model:  1.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-009 
       Mackay model           :  1.85E-008 
       Octanol/air (Koa) model:  1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4457 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.906
      Log Koc:  0.898 

 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 = 0.343 (BCF = 2.202)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       6.79  hours
    Half-Life from Model Lake :      151.9  hours   (6.329 days)

 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                4.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            11.7         1000       
   Water     42              360          1000       
   Soil      55              720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 268 hr




                    

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