ChemSpider 2D Image | 2539 | C7H12O2

2539

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID7456

More details:






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

(±)-4-Heptanolide
(±)-Dihydro-5-propyl-2(3H)-furanone
(±)-γ-propyl-γ-butyrolactone
?-heptalactone
105-21-5 [RN]
109569
2(3H)-Furanone, dihydro-5-propyl- [ACD/Index Name]
203-279-9 [EINECS]
2539
5-Propyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
More...

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

U4XIN3U7DH [DBID]
UNII:U4XIN3U7DH [DBID]
00501_FLUKA [DBID]
BRN 0109569 [DBID]
FEMA No. 2539 [DBID]
NSC 46097 [DBID]
NSC46097 [DBID]
NSC46352 [DBID]
W253901_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1085 (estimated with error: 47) NIST Spectra mainlib_2734, replib_20693, replib_249366, replib_231502
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 105215; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 105215; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 105215; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Greenberg, M.J., Characterization of meat and bone meal flavor volatiles, J. Agric. Food Chem., 29, 1981, 1276-1280.) NIST Spectra nist ri
      1128 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 105215; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Greenberg, M.J., Characterization of meat and bone meal flavor volatiles, J. Agric. Food Chem., 29, 1981, 1276-1280.) NIST Spectra nist ri
      1767 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 105215; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1101 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 105215; 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
      1103 (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: 105215; 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
      1163 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 105215; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 105215; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      1159 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 105215; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981.) NIST Spectra nist ri
      1146.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; CAS no: 105215; Active phase: SE-54; Data type: Normal alkane RI; Authors: Mosandl, A.; Gunther, C., Stereoisomeric flavor compounds. 20. Structure and properties of .gamma.-lactone enantiomers, J. Agric. Food Chem., 37, 1989, 413-418.) NIST Spectra nist ri
      1803 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 105215; 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
      1811 (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: 105215; 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
      1755 (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: 60 C; End T: 240 C; Start time: 10 min; CAS no: 105215; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Hatsuko, S.; Kazuko, H.; Masayoshi, K.; Yoshiaki, I., Improvement of quality of likorine extract by heat treatment, J. Food Sci. Technol., 39(11), 1992, 976-983.) NIST Spectra nist ri
      1764 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 105215; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Hatsuko, S.; Kazuko, H.; Masayoshi, K.; Yoshiaki, I., Improvement of quality of likorine extract by heat treatment, J. Food Sci. Technol., 39(11), 1992, 976-983.) NIST Spectra nist ri
      1766 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 105215; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
      1797 (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: 105215; 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
      1784 (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: 105215; 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
      1785 (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: 105215; 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
      1794.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 105215; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1113 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(10min)=>2C/min=>280C; Heat rate: 2 K/min; Start T: 35 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 105215; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Specht, K.; Baltes, W., Identification of volatile flavor compounds with high aroma values from shallow-fried beef, J. Agric. Food Chem., 42, 1994, 2246-2253.) NIST Spectra nist ri
      1172 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 105215; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 31, 2005, 925-947.) NIST Spectra nist ri
      1777 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>3C/min=>150C => 5C/min => 250C (10min); CAS no: 105215; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) NIST Spectra nist ri
      1789 (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: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 105215; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri
      1796 (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: 105215; 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
      1817 (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; Start time: 5 min; CAS no: 105215; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K., Changes in composition of volatile compounds in high pressure treated peach, J. Agric. Food Chem., 42(3), 1994, 785-790.) NIST Spectra nist ri
      1784 (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: 105215; 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: 226.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 85.3±15.9 °C
Index of Refraction: 1.437
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.48
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.48
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 130.3±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0768  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  84-85 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.088e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2224.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8257
   Biowin6 (MITI Non-Linear Model):   0.9237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7798
 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):  9.67 Pa (0.0725 mm Hg)
  Log Koa (Koawin est  ): 3.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-007 
       Octanol/air (Koa) model:  3.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  2.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8669 E-12 cm3/molecule-sec
      Half-Life =     1.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.18
      Log Koc:  1.615 

 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 = 0.142 (BCF = 1.388)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.972  hours
    Half-Life from Model Lake :      192.8  hours   (8.033 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                4.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.83            37.4         1000       
   Water     43.5            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 270 hr




                    

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