ChemSpider 2D Image | Apocynin | C9H10O3

Apocynin

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID21106900

More details:



Featured data source



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

1-(4-Hydroxy-3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
498-02-2 [RN]
4'-hydroxy-3'-methoxyacetophenone
Acetovanillone
Apocynin [Wiki]
Ethanone, 1-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
1-(4-Hydroxy-3-methoxyphenyl)ethan-1-one, Acetovanillone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

55539_FLUKA [DBID]
A10809_ALDRICH [DBID]
AA-504/20839006 [DBID]
AI3-15892 [DBID]
bmse000584 [DBID]
BRN 0637373 [DBID]
C11380 [DBID]
CCRIS 7285 [DBID]
CHEBI:2781 [DBID]
MFCD00008747 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A10439
      36/37/38 Alfa Aesar A10439
      GHS07 Biosynth Q-200478
      H315; H319; H335 Biosynth Q-200478
      H315-H319-H335 Alfa Aesar A10439
      Irritant SynQuest 2620-1-50
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200478
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10439
      Warning Alfa Aesar A10439
      Warning Biosynth Q-200478
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10439
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_352840, replib_109134, replib_231992
      1447 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 498022; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Guirudutt, K.N., Chemical composition of the volatiles of Decalepis hamiltonii (Wight & Arn), Flavour Fragr. J., 16, 2001, 27-29.) NIST Spectra nist ri
      1503 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 180 C; CAS no: 498022; Active phase: OV-1; Substrate: Chromosorb W HMDS (100-120 mesh); Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 152, 1978, 211-213.) NIST Spectra nist ri
      1480 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 60C(5min) =>3C/min =>100C=>1C/min =>160C =>10C/min =>240C(10min); CAS no: 498022; Active phase: HP-5; Carrier gas: He; Data type: Kovats RI; Authors: de Marchese, M.J.A.; de Heluani, C.S.; Catalan, C.A.N.; Griffin, C.A.; Vaughn, J.B., Jr.; Herz, W., Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum, Biochem. Syst. Ecol., 35, 2007, 169-175.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1461 (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: 50 C; End T: 270 C; Start time: 3 min; CAS no: 498022; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1448.3 (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: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 498022; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1498 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 498022; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1490 (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) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 498022; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1491 (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: 498022; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1483 (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 ^ 4 0C/min -> 180 0C ^ 17 0C/min -> 280 0C (10 min); CAS no: 498022; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Santos, H.S.; Santiago, G.M.P.; de Oliveira, J.P.P.; Arriaga, A.M.C.; Marques, D.D.; Lemos, T.L.G., Chemical composition and larvicidal activity against Aedes aegypti of essential oils from Croton zehntneri, Natural Product Communications, 2(12), 2007, 1233-1236.) NIST Spectra nist ri
      1484.1 (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: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 498022; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1486.5 (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: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 498022; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1482 (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: 498022; Active phase: DB-5; Data type: Normal alkane RI; Authors: Garneau, F.X.; Bouhajib, M.; Collin, G.J.; Gagnon, M.; ApSimon, J.W., The glycosidically bound volatile compounds of Picea mariana (Mill.) B.S.P., J. Essent. Oil Res., 6, 1994, 43-46.) NIST Spectra nist ri
      1478.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 498022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1484 (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: 250 C; CAS no: 498022; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri
      2664 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (3 min) ^ 10 0C/min -> 90 0C ^ 2 0C/min -> 230 0C (37 min); CAS no: 498022; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Fate of grape flavor precursors during storage on yeast lees, J. Agric. Food Chem., 57(12), 2009, 5468-5479., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 498022; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., 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: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 498022; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      2623 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 498022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147.) NIST Spectra nist ri
      2640 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 80C(5min) => 5C/min => 155C=>4C/min => 240C(30min); CAS no: 498022; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miranda-Lopez, R.; Libbey, L.M.; Watson, B.T.; McDaniel, M.R., Odor analysis of Pinot noir wines from grapes of different maturities by a gas chromatography-olfactometry technique (Osme), J. Food Sci., 57(4), 1992, 985-993., 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: 40 C; End T: 185 C; End time: 20 min; Start time: 4 min; CAS no: 498022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Noble, A.C., Characterization of odor-active compounds in Californian Chardonnay wines using GC-olfactometry and GC-mass spectrometry, J. Agric. Food Chem., 51, 2003, 8036-8044., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; Start time: 5 min; CAS no: 498022; Active phase: Supelcowax-10; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Miranda-Lopez, R.; Libbey, L.M.; Watson, B.T.; McDaniel, M.R., Research note. Identificatiohn of additional odor-active compounds in Pinot noir wines, Am. J. Enol. Vitic, 43(1), 1992, 90-92.) NIST Spectra nist ri
      2651.5 (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: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 498022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      2637 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C ^ 2 0C/min -> 220 0C ^ 3 0C/min -> 245 0C; CAS no: 498022; Active phase: CP-Wax 52 CB; Carrier gas: H2; Data type: Normal alkane RI; Authors: Carro Marino, N.; Lopez Tamames, E.; Garcia Jares, C.M., Contribution to the study of the aromatic potential of three muscat Vitis vinifera varieties: identification of new compounds, Food Sci. Technol. Int., 1(2-3), 1995, 105-116.) NIST Spectra nist ri
      2626 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 498022; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Garneau, F.X.; Bouhajib, M.; Collin, G.J.; Gagnon, M.; ApSimon, J.W., The glycosidically bound volatile compounds of Picea mariana (Mill.) B.S.P., J. Essent. Oil Res., 6, 1994, 43-46.) NIST Spectra nist ri
      2638 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; Start time: 5 min; CAS no: 498022; Active phase: Supelcowax-10; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Miranda-Lopez, R.; Libbey, L.M.; Watson, B.T.; McDaniel, M.R., Research note. Identificatiohn of additional odor-active compounds in Pinot noir wines, Am. J. Enol. Vitic, 43(1), 1992, 90-92.) NIST Spectra nist ri
      2640.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 6 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; CAS no: 498022; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Fiddler, W.; Doerr, R.C.; Wasserman, A.E., Composition of an ether-soluble fraction of a liquid smoke solution, J. Agric. Food Chem., 18(2), 1970, 310-312.) NIST Spectra nist ri
    • Retention Index (Linear):

      1496 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 498022; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1491 (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: 310 C; End time: 20 min; Start time: 1 min; CAS no: 498022; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1498.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 498022; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      2676 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 45 C; End T: 210 C; End time: 20 min; Start time: 5 min; CAS no: 498022; Active phase: Innowax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Botelho, G.; Caldeira, I.; Mendes-Faia, A.; Climaco, M.C., Evaluation of two quantitative gas chromatography-olfactometry methods for clonal red wines differentiation, Flavour Fragr. J., 22, 2007, 414-420.) NIST Spectra nist ri
      2667 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 498022; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri
      2606 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 498022; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      2620 (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: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 498022; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297., 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: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 498022; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Razungles, A.R.; Baumes, R.L., The aroma of Muscat of Frontignan grapes: effect of the light environment of vine or bunch on volatiles and glycoconjugates, J. Sci. Food Agric., 80, 2000, 2012-2020.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 297.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 125.5±15.8 °C
Index of Refraction: 1.538
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.80
ACD/KOC (pH 5.5): 137.11
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 117.67
Polar Surface Area: 47 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 143.4±3.0 cm3

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