ChemSpider 2D Image | phellandral | C10H16O

phellandral

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID80763

More details:






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

1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)- [ACD/Index Name]
21391-98-0 [RN]
244-355-1 [EINECS]
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
4-Isopropyl-1-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
4-Isopropyl-1-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
4-Isopropyl-1-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
4-Isopropylcyclohex-1-ene-1-carbaldehyde
4-Isopropylcyclohexen-1-aldehyde
phellandral
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O55U5SW7ZR [DBID]
UNII:O55U5SW7ZR [DBID]
8950Q87R4M [DBID]
SY7FR6623K [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1175 (estimated with error: 45) NIST Spectra mainlib_249443, replib_122023
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 21391980; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S., Essential oil composition of Zanthoxylum alatum seeds from northern India, Flavour Fragr. J., 16, 2001, 408-410.) NIST Spectra nist ri
      1237 (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: 250 C; End time: 10 min; Start time: 5 min; CAS no: 21391980; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Bylaite, E.; Venskutonis, R.P.; Roozen, J.P., Influence of harvesting time on the composition of volatile components in different anatomical parts of lovage (Levisticum officinale Koch.), J. Agric. Food Chem., 46(9), 1998, 3735-3740.) NIST Spectra nist ri
      1274 (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; CAS no: 21391980; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 18, 2006, 121-125.) NIST Spectra nist ri
      1273 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 21391980; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 21391980; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528.) NIST Spectra nist ri
      1287 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 21391980; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
      1272 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 21391980; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989.) NIST Spectra nist ri
      1759 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 21391980; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1251 (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: 60 min; CAS no: 21391980; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1259 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 21391980; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalemba, D.; Thiem, B., Constituents of the essential oils of four micropropagated Solidago species, Flavour Fragr. J., 19, 2004, 40-43.) NIST Spectra nist ri
      1271 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21391980; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21391980; 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
      1255.4 (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: 8 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; CAS no: 21391980; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guo, F.-Q.; Liang, Y.-Z.; Xu, C.-J.; Huang, L.-F., Determination of the volatile chemical constituents of Notoptergium incium by gas chromatography-mass spectrometry and iterative or non-iterative chemometrics resolution methods, J. Chromatogr. A, 1016, 2003, 99-110.) NIST Spectra nist ri
      1239 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; Start time: 2.5 min; CAS no: 21391980; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kanjilal, P.B.; Kotoky, R.; Singh, R.S., Chemical composition of the leaf oil of Altingia excelsa Nornha, Flavour Fragr. J., 18, 2003, 449-450.) NIST Spectra nist ri
      1258 (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: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 21391980; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68.) NIST Spectra nist ri
      1252 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 21391980; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1277 (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: 21391980; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri
      1279 (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: 50 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 21391980; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri
      1267 (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 (2 min) ^ 3 0C/min -> 180 0C (2 min) ^ 15 0C -> 280 0C; CAS no: 21391980; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ning, H.; Zheng, F.; Sun, B.; Xie, J.; Liu, Y., Solvent-free microwave extraction of essential oil from Zanthoxylum bungeanum Maxim., Food Environ. Ind. (Chinese), 34(5), 2008, 179-184.) NIST Spectra nist ri
      1298 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 21391980; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Tsai, S.-Y.; Yang, J.-H.; Weng, C.-C.; Han, C.-M.; Shih, C.-C.; Mau, J.-L., The essential oil of Glossogyne tenuifolia, Food Chem., 100, 2007, 808-812.) NIST Spectra nist ri
      1280 (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: 60 C; End T: 200 C; End time: 20 min; CAS no: 21391980; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Tiwary, M.; Nail, S.N.; Tewary, D.K.; Mittal, P.K.; Yadav, S., Chemical composition and larvicidal activities of the essential oil of Zanthoxylum armatum DC (Rutaceae) against three mosquito vectors, J. Vect. Borne Dis., 44(9), 2007, 198-204.) NIST Spectra nist ri
      1255 (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: 5 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 21391980; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, R.; Jiang, Z.-T., Chemical composition of the essential oil of Cuminum cyminum L. from China, Flavour Fragr. J., 19, 2004, 311-313.) NIST Spectra nist ri
      1265 (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: 280 C; End time: 40 min; Start time: 10 min; CAS no: 21391980; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      1217 (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: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 21391980; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      1271.2 (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: 300 C; End time: 5 min; Start time: 2 min; CAS no: 21391980; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T., Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS, J. Hi. Res. Chromatogr., 19, 1996, 237-240.) NIST Spectra nist ri
      1744 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 21391980; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Duman, H., Composition of the essential oil of Glaucosciadium cordifolium (Boiss.) Burtt et Davis from Turkey, Flavour Fragr. J., 15, 2000, 45-46., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 21391980; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Tabanca, N.; Ozek, T.; Demirci, B.; Duran, A.; Duman, H., Composition of the essential oil of Chaerophyllum aksekiense A. Duran et Duman, a recently described endemic from Turkey, Flavour Fragr. J., 15, 2000, 43-44., 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 =>200C(10min) => 1C/min =>240C; CAS no: 21391980; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozcan, M.; Akgul, A.; Bascr, K.H.C.; Ozck, T.; Tabanca, N., Essential oil composition of sea fennel (Crithmum maritimum) form Turkey, Nahrung/Food, 45, 2001, 353-356., 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: 21391980; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435., 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: 21391980; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci B.; Baser K.H.C.; Tabanca N.; Wedge D.E., Characterization of volatile constituents of Haplopappus greenei and studies on the antifungal activity against phytopathogens, J. Agric. Food Chem., 54, 2006, 3146-3150., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 21391980; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1720 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 60 min; CAS no: 21391980; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1687 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(5min)=> 2.5C/min =>150C => 5C/min=>240C (20min); CAS no: 21391980; Active phase: NB-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.M.; Kallio, H.P., Extraction of volatile compounds of angelica (Angelica archangelica L.) root by liquid carbon dioxide, J. Agric. Food Chem., 42, 1994, 2235-2245.) NIST Spectra nist ri
    • Retention Index (Linear):

      1249 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 21391980; Active phase: RTX-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 21391980; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 21391980; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bousmaha, L.; Boti, J.B.; Bekkara, F.A.; Castola, V.; Casanova, J., Infraspecific chemical variability of the essential oil of Lavandula dentata L. from Algeria, Flavour Fragr. J., 21, 2006, 368-372.) NIST Spectra nist ri
      1252 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 21391980; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR, Flavour Fragr. J., 21, 2006, 99-106.) NIST Spectra nist ri
      1273 (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: 260 C; CAS no: 21391980; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Jafari, A.; Rezai, H., Analysis of the volatile constituents of Nepeta macrosiphon Boiss. grown in Iran, Flavour Fragr. J., 19, 2004, 156-158.) NIST Spectra nist ri
      1276 (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: 280 C; CAS no: 21391980; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tsiri, D.; Kretsi, O.; Chinou, I.B.; Spyropoulos, C.G., Composition of fruit volatiles and annual changes in the volatiles of leaves of Eucalyptus camaldulensis Dehn. growing in Greece, Flavour Fragr. J., 18, 2003, 244-247.) NIST Spectra nist ri
      1695 (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: 220 C; End time: 20 min; CAS no: 21391980; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bousmaha, L.; Boti, J.B.; Bekkara, F.A.; Castola, V.; Casanova, J., Infraspecific chemical variability of the essential oil of Lavandula dentata L. from Algeria, Flavour Fragr. J., 21, 2006, 368-372.) NIST Spectra nist ri
      1715 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 21391980; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR, Flavour Fragr. J., 21, 2006, 99-106.) NIST Spectra nist ri
      1696 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 25 min; Start time: 10 min; CAS no: 21391980; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Varming, C.; Andersen, M.L.; Poll, L., Volatile Monoterpenes in Black Currant (Ribes nigrum L.) Juice: Effects of Heating and Enzymatic Treatment by .beta.-Glucosidase, J. Agric. Food Chem., 54, 2006, 2298-2302.) NIST Spectra nist ri
      1700 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 21391980; Active phase: RTX-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 25 min; Start time: 10 min; CAS no: 21391980; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Varming, C.; Petersen, M.A.; Poll, L., Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling, J. Agric. Food Chem., 52, 2004, 1647-1652.) NIST Spectra nist ri
      1708 (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: 21391980; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) 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: 223.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 83.6±16.5 °C
Index of Refraction: 1.522
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.19
ACD/KOC (pH 5.5): 852.35
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.19
ACD/KOC (pH 7.4): 852.35
Polar Surface Area: 17 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 156.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  223 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  103.2
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1308.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.8057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2395
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 5.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  8.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  6.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4655 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.875 (BCF = 75.06)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.718  hours
    Half-Life from Model Lake :      165.8  hours   (6.91 days)

 Removal In Wastewater Treatment:
    Total removal:              16.27  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.36  percent
    Total to Air:                6.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           3.8          1000       
   Water     20.4            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.655           3.24e+003    0          
     Persistence Time: 422 hr




                    

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