Raspberry ketone C10H12O2 structure – Flashcards

Flashcard maker : Rebecca Mallory

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 292.2±15.0 °C at 760 mmHg
Flash Point 122.9±13.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 41.8±3.0 dyne/cm
Molar Volume 150.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      83 °C TCI H0604
      81-85 °C (Literature) Indofine
      [028825]
      80-84 °C Alfa Aesar
      82 °C Jean-Claude Bradley Open Melting Point Dataset 4258
      80-84 °C Alfa Aesar A14064
      82-83 °C SynQuest 65061, 2620-1-X5
      82-83 °C Oakwood 003627
      82-83 °C LabNetwork LN00009561
      81-85 °C (Literature) Indofine
      [028825]
      ,
      [028825]
      82.5 °C FooDB FDB011843
    • Experimental Boiling Point:

      200 °C LabNetwork LN00009561
    • Experimental LogP:

      0.935 Vitas-M STK801275
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      81-85 °C J&K Scientific 616103
      83 °C TCI
      83 °C TCI H0604
  • Miscellaneous
    • Appearance:

      White needle like crystals or granule crystalline material with sweet fruity, warm odour resembling raspberry preserve Food and Agriculture Organization of the United Nations 4-(4-Hydroxyphenyl)butan-2-one
    • Safety:

      22 Alfa Aesar A14064
      36 Alfa Aesar A14064
      GHS07 Biosynth W-105606
      H302 Alfa Aesar A14064
      H302 Biosynth W-105606
      Irritant SynQuest 2620-1-X5, 65061
      P264-P270-P301+P312-P330-P501a Alfa Aesar A14064
      Warning Alfa Aesar A14064
      Warning Biosynth W-105606
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14064
  • Gas Chromatography
    • Retention Index (Kovats):

      1448 (estimated with error: 89) NIST Spectra mainlib_113045, replib_21872, replib_109553
    • Retention Index (Normal Alkane):

      1498 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 5471512; Active phase: OV-101; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Effects of heating and cream addition on fresh raspberry aroma using a retronasal aroma simulator and gas chromatography olfactometry, J. Agric. Food Chem., 44, 1996, 3919-3925., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 250 C; CAS no: 5471512; Active phase: OV-101; Data type: Normal alkane RI; Authors: Friedrich, J.E.; Acree, T.E.; Lavin, E.H., Selecting standards for gas chromatography – olfactometry, Am. Chem. Soc. Symp. Ser., 782, 2001, 148-155.) NIST Spectra nist ri
      1490 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 5471512; Active phase: OV-101; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Effects of heating and cream addition on fresh raspberry aroma using a retronasal aroma simulator and gas chromatography olfactometry, J. Agric. Food Chem., 44, 1996, 3919-3925.) NIST Spectra nist ri
      2970 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 5471512; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri
    • Retention Index (Linear):

      1554 (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: 5471512; 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
      1555 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 225 C; End time: 20 min; Start time: 2 min; CAS no: 5471512; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Zhou, Q.; Wintersteen, C.L.; Cadwallader, K.R., Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey, J. Agric. Food Chem., 50, 2002, 2016-2021.) NIST Spectra nist ri
      1550 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 5471512; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) NIST Spectra nist ri
      3000 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 5471512; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri
      2982 (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: 5471512; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) NIST Spectra nist ri
      2952 (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 K/min; Start T: 40 C; End T: 220 C; CAS no: 5471512; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Pabst, A.; Barron, D.; Etievant, P.; Schreier, P., Studies on the enzymatic hydrolysis of bound aroma constituents from raspberry fruit pulp, J. Agric. Food Chem., 39(1), 1991, 173-175.) 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: 292.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 122.9±13.0 °C
Index of Refraction: 1.535
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.91
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.11
ACD/KOC (pH 7.4): 141.55
Polar Surface Area: 37 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 150.8±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) = 1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000716 (Modified Grain method)
 Subcooled liquid VP: 0.00201 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.346e+004
 log Kow used: 1.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22930 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.53E-010 atm-m3/mole
 Group Method: 1.44E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.149E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.48 (KowWin est)
 Log Kaw used: -7.646 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.126
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8467
 Biowin2 (Non-Linear Model) : 0.8468
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7953 (weeks )
 Biowin4 (Primary Survey Model) : 3.5598 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4326
 Biowin6 (MITI Non-Linear Model): 0.4780
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0322
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.268 Pa (0.00201 mm Hg)
 Log Koa (Koawin est ): 9.126
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-005 
 Octanol/air (Koa) model: 0.000328 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000404 
 Mackay model : 0.000895 
 Octanol/air (Koa) model: 0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3494 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.830 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000649 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 249.3
 Log Koc: 2.397 

 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 = 0.442 (BCF = 2.77)
 log Kow used: 1.48 (estimated)

 Volatilization from Water:
 Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.21E+006 hours (2.171E+005 days)
 Half-Life from Model Lake : 5.684E+007 hours (2.368E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00301 5.66 1000 
 Water 29.4 360 1000 
 Soil 70.5 720 1000 
 Sediment 0.0692 3.24e+003 0 
 Persistence Time: 648 hr




 

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