ChemSpider 2D Image | 3545 | C8H16O3

3545

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID55232

More details:






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

218-973-7 [EINECS]
2305-25-1 [RN]
2M3L6B34FF
3545
3-Hydroxyhexanoate d'éthyle [French] [ACD/IUPAC Name]
3-Hydroxyhexanoic acid ethyl ester
Ethyl 3-hydroxycaproate
Ethyl 3-hydroxyhexanoate [ACD/IUPAC Name]
Ethyl β-hydroxycaproate
Ethyl-3-hydroxyhexanoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3545 [DBID]
W354503_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1146 (estimated with error: 89) NIST Spectra mainlib_249495, replib_53535, replib_164521, replib_164520
      1103 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri
      1122 (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=>2C/min=>60C=>4C/min=>260C; CAS no: 2305251; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Andrade, E.H.A.; Santos, A.S.; Zoghbi, M.G.B.; Maia, J.G.S., Volatile constituents of fruits of Astrocarium vulgare Mart. and Bactris gasipaes H.B.K. (Arecaceae), Flavour Fragr. J., 13, 1998, 151-153.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1104 (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: 2305251; 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., 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: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.) NIST Spectra nist ri
      1106 (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: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1134 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 3 0C/min -> 160 0C (2 min) ^ 8 0C/min -> 220 0C (3 min); CAS no: 2305251; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, G.; Lu, W.; Yao, X.; Zhang, Y.; Wang, K.; Pan, S., effect of fermentation on free and bound volatile compounds of orange juice, Flavour Fragr. J., 24, 2009, 219-229.) NIST Spectra nist ri
      1135 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 3 0C/min -> 160 0C (2 min) ^ 8 0C/min -> 220 0C (3 min); CAS no: 2305251; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, G.; Lu, W.; Yao, X.; Zhang, Y.; Wang, K.; Pan, S., effect of fermentation on free and bound volatile compounds of orange juice, Flavour Fragr. J., 24, 2009, 219-229.) NIST Spectra nist ri
      1133 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 3 0C/min -> 160 0C (2 min) ^ 8 0C/min -> 220 0C (3 min); CAS no: 2305251; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Qiao, Y.; Xie, B.J.; Zhang, Y.; Zhang, Y.; FAn, G.; Yao, X.L.; Pan, S.Y., Characterization of aroma active compounds in fruit juice and peel oil of Junchen sweet orange fruit (Citrus sinensis (L.) Osbeck) by GC-MS and GC-O, Molecules, 13, 2008, 1333-1344., 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: 2305251; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Qiao, Y.; Xie, B.J.; Zhang, Y.; Zhang, Y.; FAn, G.; Yao, X.L.; Pan, S.Y., Characterization of aroma active compounds in fruit juice and peel oil of Junchen sweet orange fruit (Citrus sinensis (L.) Osbeck) by GC-MS and GC-O, Molecules, 13, 2008, 1333-1344., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 2305251; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057.) NIST Spectra nist ri
      1136 (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: 2305251; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528.) NIST Spectra nist ri
      1130 (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: 2305251; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2305251; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F., Neutral volatile compounds in the raw milks from different species, J. Dairy Res., 60(2), 1993, 199-213., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 275 C; CAS no: 2305251; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J., Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices, Am. Chem. Soc. Symp. Ser., 782, 2001, 73-87.) NIST Spectra nist ri
      1677 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=> 2C/min => 220C=> 3C/min => 245C(20min); CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Selli, s.; Cabaroglu, T.; Canbas, A., Flavour components of orange wine made from a Turkish cv. Kozan, Int. J. Food Sci. Technol., 38, 2003, 587-593., 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: 250 C; End time: 20 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berlinet, C.; Brat, P.; Brillouet, J.-M.; Ducruet, V., Ascorbic acid, aroma compounds and browning of orange juices related to PET packaging materials and pH, J. of the Sci., Food and Agriculture, 86, 2006, 2206-2212.) NIST Spectra nist ri
      1674 (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 (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 2305251; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Schieberle, P., Application of a comparative aroma extract dilution analysis to monitor changes in orange juice aroma compounds during processing, Am. Chem. Soc. Symp. Ser., 782, 2001, 33-45.) NIST Spectra nist ri
      1670 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min)=>4C/min=>130C=>1C/min => 190C => 4C/min =>220C(20min); CAS no: 2305251; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 49, 2001, 1904-1908.) NIST Spectra nist ri
      1675 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min)=>4C/min=>130C=>1C/min => 190C => 4C/min =>220C(20min); CAS no: 2305251; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C., Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.), J. Agric. Food Chem., 49, 2001, 1904-1908., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1666 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
      1650 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587.) NIST Spectra nist ri
      1663 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587.) NIST Spectra nist ri
    • Retention Index (Linear):

      1124 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 2305251; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      1140 (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: 20 min; CAS no: 2305251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M., Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice, J. Agric. Food Chem., 51, 2003, 3442-3447.) NIST Spectra nist ri
      1106 (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: 2305251; 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
      1133 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min =>200C =>30C/min =>300C (3min); CAS no: 2305251; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R., Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice, Flavour Fragr. J., 22, 2007, 228-232., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 2305251; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223., 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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 2305251; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 17, 2002, 401-403.) NIST Spectra nist ri
      1136 (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: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 2305251; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri
      1129 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2305251; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1157 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2305251; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1126 (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) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 2305251; Active phase: DB-5MS; Carrier gas: H2/N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu, Food Chem., 70, 2000, 463-470., 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: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 2305251; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C., Analysis of volatile compounds of tapereba (Spondias mombin L.) and Caja (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME), J. Agric. Food Chem., 51, 2003, 1387-1392., 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: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 2305251; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 66, 1999, 281-288.) NIST Spectra nist ri
      1125 (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) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 2305251; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 74, 2001, 209-216.) NIST Spectra nist ri
      1121 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 2305251; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1134 (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 (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 2305251; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193., 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(2min)=>6C/min=>180C=>10C/min=>230C(10min); CAS no: 2305251; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hinterholzer, A.; Schieberie, P., Identification of the most odour-active volatiles in fresh, hand-extracted juice of valencia late oranges by odour dilution techniques, Flavour Fragr. J., 13, 1998, 49-55.) NIST Spectra nist ri
      1130 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2305251; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 79, 1996, 1322-1331.) NIST Spectra nist ri
      1664 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) => 2C/min => 220C=> 5C/min =>250C (15min); CAS no: 2305251; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu, Food Chem., 70, 2000, 463-470., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 160 C; Start time: 10 min; CAS no: 2305251; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M., Headspace components of passion fruit juice, J. Agric. Food Chem., 30, 1982, 1211-1215.) NIST Spectra nist ri
      1690 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2305251; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1652 (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: 250 C; End time: 20 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M., Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice, J. Agric. Food Chem., 51, 2003, 3442-3447.) NIST Spectra nist ri
      1661 (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: 2305251; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1663 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 2305251; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1674 (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 (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 2305251; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193.) NIST Spectra nist ri
      1670 (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: 60 C; End T: 220 C; Start time: 3 min; CAS no: 2305251; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 66, 1999, 281-288.) NIST Spectra nist ri
      1675 (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: 2305251; 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: 241.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.6±6.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.73
ACD/KOC (pH 5.5): 136.28
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.73
ACD/KOC (pH 7.4): 136.28
Polar Surface Area: 47 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 162.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.748e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8882
   Biowin6 (MITI Non-Linear Model):   0.9529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9197
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1596 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.294 (BCF = 1.966)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.176E+004  hours   (2573 days)
    Half-Life from Model Lake : 6.738E+005  hours   (2.808E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           16.9         1000       
   Water     32.8            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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