ChemSpider 2D Image | d-Hexanolactone | C6H10O2

d-Hexanolactone

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID12649

More details:






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

d-Hexanolactone
?-hexalactone
212-511-8 [EINECS]
2H-Pyran-2-one, tetrahydro-6-methyl- [ACD/Index Name]
3167
6-Methyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Methyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Méthyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-Methyltetrahydro-2-pyranone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3167 [DBID]
NSC134774 [DBID]
NSC32863 [DBID]
W316709_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19274
  • Gas Chromatography
    • Retention Index (Kovats):

      1006 (estimated with error: 47) NIST Spectra mainlib_237113, replib_1808, replib_153113, replib_250101
    • Retention Index (Normal Alkane):

      1056 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 823223; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      1042 (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: 250 C; End time: 30 min; CAS no: 823223; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      1818 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; CAS no: 823223; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      1789 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 823223; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1787 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 823223; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1830 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 230 C; End time: 15 min; Start time: 5 min; CAS no: 823223; Active phase: EC-1000; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 49, 2001, 4825-4832.) NIST Spectra nist ri
      1798 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 823223; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri
      1816 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 823223; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri
      1772 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 823223; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 190 C; End time: 30 min; CAS no: 823223; Active phase: SP-1000; Carrier gas: N2; Phase thickness: 0.43 um; Data type: Normal alkane RI; Authors: De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I., Evolution of the volatile components of an artisanal blue cheese during ripening, J. Dairy Sci., 73(7), 1990, 1676-1683.) NIST Spectra nist ri
    • Retention Index (Linear):

      1049 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 823223; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      1084 (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: 4 K/min; Start T: 35 C; End T: 250 C; End time: 4 min; Start time: 2 min; CAS no: 823223; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220., 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: 4 K/min; Start T: 35 C; End T: 250 C; End time: 4 min; Start time: 2 min; CAS no: 823223; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Determination of the aroma impact compounds in heated sweet cream butter, Flavour Fragr. J., 18, 2003, 320-324.) NIST Spectra nist ri
      1818 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 240 C; End time: 6 min; Start time: 2 min; CAS no: 823223; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Peterson, D.G.; Reineccius, G.A., Characterization of the volatile compounds that constitute fresh sweet cream butter aroma, Flavour Fragr. J., 18, 2003, 215-220.) NIST Spectra nist ri
      1751 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 823223; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Olle, D.; Baumes, R.L.; Bayonove, C.L.; Lozano, Y.F.; Sznaper, C.; Brillouet, J.-M., Comparison of free and glycosidically linked volatile components from polyembryonic and monoembryonic mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 46(3), 1998, 1094-1100.) NIST Spectra nist ri
      1770 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 823223; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 215.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 79.8±15.9 °C
Index of Refraction: 1.431
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.19
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.19
Polar Surface Area: 26 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 114.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.186  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.219e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7883
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6078
 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):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 2.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1674 E-12 cm3/molecule-sec
      Half-Life =     1.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.31
      Log Koc:  1.329 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.52  hours
    Half-Life from Model Lake :      215.2  hours   (8.967 days)

 Removal In Wastewater Treatment:
    Total removal:               4.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                3.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.2             35.8         1000       
   Water     46.4            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 275 hr




                    

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