ChemSpider 2D Image | 6-Amyl-2-pyrone | C10H14O2

6-Amyl-2-pyrone

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID31302

More details:

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

248-552-3 [EINECS]
27593-23-3 [RN]
2H-Pyran-2-one, 6-pentyl- [ACD/Index Name]
5-hydroxy-2,4-decadienoic acid ?-lactone
5-Hydroxy-2,4-decadienoic acid δ-lactone
5-HYDROXY-2,4-DECADIENOIC ACID δ-LACTONE
6-Amyl-2-pyrone
6-Amyl-α-pyrone
6-Amyl-α-pyrone
6-Pentyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
More...

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

3696 [DBID]
8JTW8HL4PJ [DBID]
FEMA No. 3696 [DBID]
NCI60_041518 [DBID]
NSC721361 [DBID]
UNII:8JTW8HL4PJ [DBID]
UNII-8JTW8HL4PJ [DBID]
W369608_ALDRICH [DBID]
ZINC01663619 [DBID]
  • References
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1396 (estimated with error: 47) NIST Spectra mainlib_262216, replib_284981

    • Retention Index (Normal Alkane):

      1434 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 27593233; 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
      1415 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.315 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 27593233; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Engel, K.-H.; Flath, R.A.; Buttery, R.G.; Mon, T.R.; Ramming, D.W.; Teranishi, R., Investigation of volatile constituents in nectarines. 1. Analytical and sensory characterization of aroma components in some nectarine cultivars, J. Agric. Food Chem., 36(3), 1988, 549-553.) NIST Spectra nist ri
      2143 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 27593233; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri
      2166 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 27593233; 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
      2176 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.322 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Engel, K.-H.; Flath, R.A.; Buttery, R.G.; Mon, T.R.; Ramming, D.W.; Teranishi, R., Investigation of volatile constituents in nectarines. 1. Analytical and sensory characterization of aroma components in some nectarine cultivars, J. Agric. Food Chem., 36(3), 1988, 549-553.) NIST Spectra nist ri
      2163 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 2 min; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      2164 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 2 min; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

    • Retention Index (Linear):

      1406 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 27593233; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri
      1450 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C => 4C/min => 230C (10min); CAS no: 27593233; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745.) NIST Spectra nist ri
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 27593233; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091.) NIST Spectra nist ri
      2176 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min); CAS no: 27593233; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.1±16.1 °C
Index of Refraction: 1.482
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.39
ACD/KOC (pH 5.5): 811.35
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.39
ACD/KOC (pH 7.4): 811.35
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 165.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00325  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  742.4
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -1.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2704  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7780
   Biowin6 (MITI Non-Linear Model):   0.8804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4940
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 3.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  7.45E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  5.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7910 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 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 = 1.046 (BCF = 11.1)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.0015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.819  hours
    Half-Life from Model Lake :      127.9  hours   (5.331 days)

 Removal In Wastewater Treatment:
    Total removal:              39.36  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:               37.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            2.12         1000       
   Water     41.7            208          1000       
   Soil      56.6            416          1000       
   Sediment  0.181           1.87e+003    0          
     Persistence Time: 127 hr

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