ChemSpider 2D Image | 3403 | C12H22O2

3403

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4509415
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Hexen-1-yl hexanoate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-hexanoat [German] [ACD/IUPAC Name]
(3Z)-3-Hexenyl hexanoate
(3Z)-Hex-3-en-1-yl hexanoate
250-661-6 [EINECS]
31501-11-8 [RN]
3403
3-HEXENYL HEXANOATE, (3Z)-
cis-3-Hexenyl hexanoate
Hexanoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
More...

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

UYX8RFU917 [DBID]
AI3-35959 [DBID]
BRN 2326469 [DBID]
FEMA No. 3403 [DBID]
UNII:UYX8RFU917 [DBID]
UNII-UYX8RFU917 [DBID]
W340308_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1389 (estimated with error: 47) NIST Spectra mainlib_232029, replib_53554, replib_249457
      1364 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 31501118; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1370 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 31501118; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1333 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 31501118; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      1631 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 31501118; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1638 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 31501118; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1370 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 31501118; 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
      1360 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 31501118; Active phase: DB-1; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 31501118; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      1362 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 31501118; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      1369 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -> 140 0C (1 min) ^ 4.5 oC/min -> 220 0C -> 225 0C (2 min) ^ 3.4 0C/min -> 265 0C (5 min); CAS no: 31501118; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      1376 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -> 140 0C (1 min) ^ 4.5 oC/min -> 220 0C -> 225 0C (2 min) ^ 3.4 0C/min -> 265 0C (5 min); CAS no: 31501118; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      1382 (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: 280 C; End time: 10 min; Start time: 2 min; CAS no: 31501118; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      1381 (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(6min)=>2.5C/min=>150C=>90C/min=>250C; CAS no: 31501118; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 51, 2003, 1421-1426.) NIST Spectra nist ri
      1386 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 31501118; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S., Essential oils of the leaves and stems of four Psidium spp., Flavour Fragr. J., 18, 2003, 240-243.) NIST Spectra nist ri
      1375 (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: 31501118; 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
      1662 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min)=> 4C/min => 220C (10min) =>1C/min =>240C; CAS no: 31501118; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, F.; Baser, K.H.C., The volatiles of fresh-cut Osyris alba L. flowers, Flavour Fragr. J., 19, 2004, 72-73., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 31501118; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 42(4-5), 2004, 360-366., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min=>220C(10min)=>1C/min=>240C; CAS no: 31501118; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Demirci, F.; Baser, K.H.C., Composition of the essential oil of Cotinus coggygria Scop. from Turkey, Flavour Fragr. J., 18, 2003, 43-44.) NIST Spectra nist ri
      1635 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 31501118; Active phase: PEG-20M; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Narain, N.; Almeida, J.N.; Galvao, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 24(2), 2004, 212-216.) NIST Spectra nist ri
      1654 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 31501118; 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
      1626 (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: 60 C; End T: 180 C; Start time: 4 min; CAS no: 31501118; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.) NIST Spectra nist ri
      1625 (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: 31501118; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Togari, N.; Kobayashi, A.; Aishima, T., Pattern recognition applied to gas chromatographic profiles of volatile components in three tea categories, Food Res. Int., 28(5), 1995, 495-502.) NIST Spectra nist ri
      1647 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 31501118; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 31501118; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 29, 1981, 1262-1264.) NIST Spectra nist ri
      1651 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 31501118; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
    • Retention Index (Linear):

      1365 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 31501118; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1364 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 31501118; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., 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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 31501118; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1362 (Program type: Ramp; Column cl... (show more) ass: 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: 245 C; End time: 20 min; Start time: 3 min; CAS no: 31501118; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214.) NIST Spectra nist ri
      1355 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 205 C; CAS no: 31501118; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 10(6), 1983, 377-381.) NIST Spectra nist ri
      1380 (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: 280 C; Start time: 4 min; CAS no: 31501118; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) NIST Spectra nist ri
      1379 (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; CAS no: 31501118; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Gomez, E.; Ledbetter, C.A.; Hartsell, P.L., Volatile compounds in apricot, plum, and their interspecific hybrids, J. Agric. Food Chem., 41(10), 1993, 1669-1676.) NIST Spectra nist ri
      1642 (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: 31501118; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., 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: 31501118; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1645 (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: 31501118; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1643 (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: 230 C; Start time: 4 min; CAS no: 31501118; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) NIST Spectra nist ri
      1665 (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: 31501118; 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
      1646 (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: 250 C; Start time: 3 min; CAS no: 31501118; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri
      1648 (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: 250 C; Start time: 3 min; CAS no: 31501118; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri
      1626 (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: 31501118; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 86.7±19.9 °C
Index of Refraction: 1.444
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1038.70
ACD/KOC (pH 5.5): 5021.16
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1038.70
ACD/KOC (pH 7.4): 5021.16
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0231  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.496
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-003  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0442
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4978  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3287  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8250
   Biowin6 (MITI Non-Linear Model):   0.9129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2482
 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):  3.03 Pa (0.0227 mm Hg)
  Log Koa (Koawin est  ): 5.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-007 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-005 
       Mackay model           :  7.93E-005 
       Octanol/air (Koa) model:  9.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9865 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.5865 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.881E-002  L/mol-sec
  Kb Half-Life at pH 8:     164.355  days   
  Kb Half-Life at pH 7:       4.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.825 (BCF = 668.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.69  hours
    Half-Life from Model Lake :      147.4  hours   (6.143 days)

 Removal In Wastewater Treatment:
    Total removal:              65.59  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    56.29  percent
    Total to Air:                8.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           1.38         1000       
   Water     19.9            208          1000       
   Soil      74.1            416          1000       
   Sediment  5.69            1.87e+003    0          
     Persistence Time: 269 hr




                    

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