cis-isoeugenol C10H12O2 structure – Flashcards

Flashcard maker : Emily Kemp

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 266.6±20.0 °C at 760 mmHg
Flash Point 122.9±6.7 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 39.0±3.0 dyne/cm
Molar Volume 152.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Spectroscopy
    • Lambda Max:

      291 FooDB FDB002729
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -10 °C FooDB FDB002729
    • Experimental Boiling Point:

      13 °C / 133 mmHg (61.82 °C / 760 mmHg)
      FooDB FDB002729
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_291308, replib_285260
    • Retention Index (Normal Alkane):

      1376 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5912867; 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
      1370 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 5912867; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kjallstrand, J.; Ramnas, O.; Petersson, G., Gas chromatographic and mass spectrometric analysis of 36 lignin-related methoxyphenols from uncontrolled combustion of wood, J. Chromatogr. A, 824, 1998, 205-210.) NIST Spectra nist ri
      1382.9 (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: 5912867; 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
      1415 (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: 5912867; 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
      1407 (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: 240 C; CAS no: 5912867; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccio, J.F., A source of almost pure methyl chavicol: volatile oil from the aerial parts of Tagetes lucida (Asteraceae) cultivated in Costa Rica, Rev. Biol. Trop., 52(4), 2004, 853-857.) NIST Spectra nist ri
      1411.3 (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: 5912867; 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
      2240 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 5912867; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2256 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 5912867; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      2288 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 5912867; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wierda R.L.; Fletcher G.; Xu L.; Dufour J.P., Analysis of volatile compounds as spoilage indicators in fresh king salmon (Oncorhynchus tshawytscha) during storage using SPME-GC-MS, J. Agric. Food Chem., 54, 2006, 8480-8490.) NIST Spectra nist ri
      2230 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 5912867; 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
    • Retention Index (Linear):

      1379 (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: 5912867; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Dinh, N.H.; Castola, V.; Casanova, J., Composition of a Pyrolytic oil from Cupressus funebris Endl. of Vietnamese origin, Flavour Fragr. J., 21, 2006, 453-457.) NIST Spectra nist ri
      1423 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C =>5C/min =>85C(1min) =>3C/min =>165C=> 10C/min => 280C(3min); CAS no: 5912867; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 55, 2007, 4518-4525., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 5912867; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 5912867; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1407 (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: 5912867; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adams, R.P.; Habte, M.; Park, S.; Dafforn, M.R., Preliminary comparison of vetiver root essential oils from cleansed (bacteria- and fungus-free) versus non-cleansed (normal) vetiver plants, Biochem. Syst. Ecol., 32, 2004, 1137-1144.) NIST Spectra nist ri
      1397 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 5912867; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Kim. M.-S.L.; Sawamura, M., Constituents of the essential oil of cnidium officinale Makino, a Korean medicinal plant, Flavour Fragr. J., 17, 2002, 49-53.) NIST Spectra nist ri
      1441 (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: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 5912867; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) NIST Spectra nist ri
      2270 (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: 5912867; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Dinh, N.H.; Castola, V.; Casanova, J., Composition of a Pyrolytic oil from Cupressus funebris Endl. of Vietnamese origin, Flavour Fragr. J., 21, 2006, 453-457.) NIST Spectra nist ri
      2281 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(1min) =>40C/min =>60C(1min)=> 6C/min =>180C =>15C/min =>240C; CAS no: 5912867; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Frauendorfer, F.; Schieberle, P., Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations, J. Agr. Food Chem., 54, 2006, 5521-5529.) NIST Spectra nist ri
      2264 (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: 5912867; 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
      2258 (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; CAS no: 5912867; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Kim. M.-S.L.; Sawamura, M., Constituents of the essential oil of cnidium officinale Makino, a Korean medicinal plant, Flavour Fragr. J., 17, 2002, 49-53.) NIST Spectra nist ri
      2298 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 220 C; End time: 30 min; Start time: 1 min; CAS no: 5912867; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Christensen, L.P.; Jakobsen, H.B.; Kristiansen, K.; Moller, J., Volatiles emitted from flowers of .gamma.-radiated and nonradiated Jasminum polyanthum Franch. in Situ, J. Agric. Food Chem., 45, 1997, 2199-2203.) NIST Spectra nist ri
      2310 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 5912867; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 122.9±6.7 °C
Index of Refraction: 1.578
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.21
ACD/KOC (pH 5.5): 582.31
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.11
ACD/KOC (pH 7.4): 581.18
Polar Surface Area: 29 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 152.8±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) = 2.65
 Log Kow (Exper. database match) = 3.04
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 270.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 61.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00381 (Modified Grain method)
 MP (exp database): 33.5 deg C
 BP (exp database): 266 deg C
 VP (exp database): 1.20E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0146 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 165.9
 log Kow used: 3.04 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.67E-008 atm-m3/mole
 Group Method: 2.74E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.962E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.04 (exp database)
 Log Kaw used: -5.962 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.002
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9171
 Biowin2 (Non-Linear Model) : 0.9788
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8346 (weeks )
 Biowin4 (Primary Survey Model) : 3.7276 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5209
 Biowin6 (MITI Non-Linear Model): 0.5132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5023
 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): 1.95 Pa (0.0146 mm Hg)
 Log Koa (Koawin est ): 9.002
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-006 
 Octanol/air (Koa) model: 0.000247 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-005 
 Mackay model : 0.000123 
 Octanol/air (Koa) model: 0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 84.6088 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 92.2088 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1124
 Log Koc: 3.051 

 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 = 1.641 (BCF = 43.73)
 log Kow used: 3.04 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2739 hours (114.1 days)
 Half-Life from Model Lake : 2.999E+004 hours (1250 days)

 Removal In Wastewater Treatment:
 Total removal: 6.06 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.92 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.172 1.73 1000 
 Water 25.2 360 1000 
 Soil 74.2 720 1000 
 Sediment 0.454 3.24e+003 0 
 Persistence Time: 464 hr




 

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