ChemSpider 2D Image | 2616 | C14H28O2

2616

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID7913

More details:






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

112-66-3 [RN]
203-995-1 [EINECS]
2616
Acétate de dodécyle [French] [ACD/IUPAC Name]
Acetic acid, dodecyl ester [ACD/Index Name]
AH3525000
Dodecyl acetate [ACD/IUPAC Name]
Dodecyl-acetat [German] [ACD/IUPAC Name]
lauryl acetate
MFCD00008973
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76J36KE44B [DBID]
AI3-11595 [DBID]
AIDS212986 [DBID]
AIDS-212986 [DBID]
BRN 1769711 [DBID]
D221953_ALDRICH [DBID]
FEMA No. 2616 [DBID]
NCIOpen2_003287 [DBID]
NSC 67366 [DBID]
NSC67366 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a waxy, citrus-rose odour Food and Agriculture Organization of the United Nations Dodecyl acetate
  • Gas Chromatography
    • Retention Index (Kovats):

      1580 (estimated with error: 47) NIST Spectra mainlib_351777, replib_10879, replib_232840, replib_368712
      1591 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 112663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1594 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 112663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 112663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1596 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 112663; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1576 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 112663; Active phase: OV-101; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Berezkin, V.G.; Returnsky, V.N., Calculation of invariant retention indices for a series of aliphatic alcohols and acetates by consideration of adsorption at the interface, J. Chromatogr., 292, 1984, 9-17.) NIST Spectra nist ri
      1589.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 112663; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
      1587 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 112663; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      1606 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 112663; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Svatoz, A.; Kalinova, B.; Hoskovec, M.; Kindl, J.; Hovorka, O.; Hrdy, I., Identification of a new lepidopteran sex pheromone in picogram quantities using an antennal biodetector: (8E, 10Z)-tetradeca-8,10-dienal from Cameraria ohridella, Tetrahedron Lett., 40, 1999, 7011-7014.) NIST Spectra nist ri
      1562 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 170 C; CAS no: 112663; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromatron N-AW-HMDS; Data type: Kovats RI; Authors: Nedopekina, S.F.; Kovalev, B.G.; Kost, A.N., Use of Kovats indices for idetifying sex pheromones, Chem. Nat. Compd. (Engl. Transl.), , 1981, 376-380, In original 501-505.) NIST Spectra nist ri
      1876 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 112663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1896 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 112663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1898 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 112663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1900 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 112663; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; Start time: 30 min; CAS no: 112663; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Buttery, R.G.; Kamm, J.A.; Ling, L.C., Volatile components of alfalfa flowers and pods, J. Agric. Food Chem., 30, 1982, 739-742.) NIST Spectra nist ri
      1868 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 112663; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1597 (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: 60 C; End T: 220 C; CAS no: 112663; Active phase: DB-1; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ouattara, L.; Koudou, J.; Obame, L.C.E.; Karou, D.S.; Traore, A.; Bessiere, J.M., Chemical composition and antibacterial activity of Cochlospermum planchoni Hook. f. ex Planch essential oil from Burkina Faso, Pakistan J. Biol. Sci., 10(22), 2007, 4177-4179.) NIST Spectra nist ri
      1592 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 100 0C ^ 5 0C/min -> 230 0C (5 min); CAS no: 112663; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wakamura, S.; Hattori, M.; Igita, K.; Yasuda, K.; Tridjaka, Sex pheromone of Etiella behrii, a pod borer of soybean in Indonesia: identification and field attraction, Entomol. Exp. Appl., 91, 1999, 413-420., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 112663; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1638.3 (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: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 112663; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      1608.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 40 m; Column type: Capillary; CAS no: 112663; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Vrkocova, P.; Feltl, L., Gas chromatographic determination of vapour pressures of pheromone-like compounds. IV. Acetates, a reinvestigation, J. Chromatogr. A, 759, 1997, 93-109.) NIST Spectra nist ri
      1602.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Capillary; Start T: 100 C; CAS no: 112663; Active phase: HP-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Konecny, K.; Vrkoc, J., Gas chromatographic determination of vapour pressures of pheromone-like acetates, J. Chromatogr., 626, 1992, 215-221.) NIST Spectra nist ri
      1603 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 20 K/min -> 140 0C ^ 2 K/min -> 220 0C; CAS no: 112663; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.12 um; Data type: Normal alkane RI; Authors: Cork, A.; Agyen-Sampong, M.; Fannah, S.J.; Beevor, P.S.; Hall, D.R., Sex pheromone of female African white rice stem border, Maliarpha separatella (lepidoptera: pyralidae) from Sierra Leone: identification and field testing, J. Chem. Ecol., 17(6), 1991, 1205-1219.) NIST Spectra nist ri
      1596.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 112663; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri
      1606 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C (2 min) ^ 4 K/min -> 140 0C ^ 5 K/min -> 220 0C ^ 20 K/min -> 280 0C (5 min); CAS no: 112663; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalinova, B.; Svatos, A.; Kindl, J.; Hovorka, O.; Hrdy, I.; Kuldova, J.; Hoskovec, M., Sex pheromone of horse-chestnut leafminer Cameraria ohridella and its use in a pheromone-based monitoring system, J. Chem. Ecol., 29(2), 2003, 387-404., 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: 112663; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1613 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 112663; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1605.9 (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: 140 C; End T: 240 C; CAS no: 112663; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Svatos, A.; Kalinova, B.; Hoskovec, M.; Kindl, J.; Hovorka, O.; Hrdy, I., Identification of Cameraria ohridella sex pheromone and its possible use in horse chestnut protection, IOBC Bull., 24(2), 2001, 5-12.) NIST Spectra nist ri
      1600 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 189 C; CAS no: 112663; Active phase: SE-52; Substrate: Gas Chrom S; Data type: Normal alkane RI; Authors: VandenHeuvel, W.J.A.; Gardiner, W.L.; Horning, E.C., Gas chromatographic behavior of long chain alcohols and their derivatives, J. Chromatogr., 19, 1965, 263-276.) NIST Spectra nist ri
      1893 (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: 112663; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., 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: 112663; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 112663; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F., The essential oil of Acinos alpinus (L.) Moench growing in Turkey, Flavour Fragr. J., 14, 1999, 55-59., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 112663; Active phase: Carbowax 20M-TPA; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Szewczyk, H.; Pyzalski, K., Degradation and Analysis of Polyoxyethylene Monoalkyl Ethers in the Presence of Acetyl Chloride and Ferric Chloride, J. Chromatogr., 469, 1989, 197-208.) NIST Spectra nist ri
      1884 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112663; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Mwaniki, M.; Minh Tu, N.T.; Sawamura, M., Essential oils of Kenyan Citrus fruits: volatile components of two varieties of mandarins (Citrus reticulata) and a tangelo (C. paradisi * C. tangerina), Flavour Fragr. J., 20, 2005, 74-79.) NIST Spectra nist ri
      1883 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112663; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 52, 2004, 8099-8104.) NIST Spectra nist ri
      1900 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112663; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Characterization of citrus unshiu (C. unshiu Marcov. forma Miyagawa-wase) blossom aroma by solid-phase microextraction in conjunction with an electronic nose, J. Agric. Food Chem., 51, 2003, 418-423.) NIST Spectra nist ri
      1891 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 100 0C ^ 5 0C/min -> 230 0C (5 min); CAS no: 112663; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wakamura, S.; Hattori, M.; Igita, K.; Yasuda, K.; Tridjaka, Sex pheromone of Etiella behrii, a pod borer of soybean in Indonesia: identification and field attraction, Entomol. Exp. Appl., 91, 1999, 413-420.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 30 min; CAS no: 112663; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Kamm, J.A.; Ling, L.C., Volatile components of red clover leaves, flowers, and seed pods: possible insect attractants, J. Agric. Food Chem., 32, 1984, 254-256.) NIST Spectra nist ri
    • Retention Index (Linear):

      1595 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 112663; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1620 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 112663; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri
      1605.9 (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: 112663; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1611 (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: 4.3 K/min; Start T: 50 C; End T: 285 C; CAS no: 112663; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri
      1610 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 112663; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136., 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: 70 C; End T: 230 C; CAS no: 112663; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, H.S.; Sawamura, M.; Ito, T.; Ido, A.; Ukeda, H., Quantitative determination and characteristic flavour of daidai (Citrus aurantium L. var. cyathifera Y. Tanaka) peel oil, Flavour Fragr. J., 15, 2000, 323-328.) NIST Spectra nist ri
      1609 (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: 100 C; End T: 275 C; End time: 3 min; Start time: 1 min; CAS no: 112663; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) NIST Spectra nist ri
      1895 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 112663; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya, J. Agric. Food Chem., 53, 2005, 9790-9794.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 240 C; Start time: 1 min; CAS no: 112663; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) 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: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 118.9±6.9 °C
Index of Refraction: 1.435
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15861.30
ACD/KOC (pH 5.5): 35333.74
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15861.30
ACD/KOC (pH 7.4): 35333.74
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 263.1±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  1.3 deg C
    BP  (exp database):  265 deg C
    VP  (exp database):  4.68E-04 mm Hg at 0 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3631
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-003  atm-m3/mole
   Group Method:   4.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -0.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1330  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9208
   Biowin6 (MITI Non-Linear Model):   0.9586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8170
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  9.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9138 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2793
      Log Koc:  3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.623  days   
  Kb Half-Life at pH 7:       4.808  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.747 (BCF = 558.3)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.719  hours
    Half-Life from Model Lake :      145.5  hours   (6.061 days)

 Removal In Wastewater Treatment:
    Total removal:              92.09  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    86.01  percent
    Total to Air:                5.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            16.1         1000       
   Water     8.06            360          1000       
   Soil      48.8            720          1000       
   Sediment  42              3.24e+003    0          
     Persistence Time: 708 hr




                    

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