ChemSpider 2D Image | Raspberry ketone | C10H12O2

Raspberry ketone

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID20347

More details:






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

Raspberry ketone [Wiki]
(p-Hydroxybenzyl)acetone
2-Butanone, 4- (4-hydroxyphenyl)-
2-Butanone, 4- (p-hydroxyphenyl)-
2-Butanone, 4-(4-hydroxyphenyl)- [ACD/Index Name]
4-(4-Hydroxyphenyl)-2-butanon [German] [ACD/IUPAC Name]
4-(4-Hydroxyphenyl)-2-butanone [ACD/IUPAC Name]
4-(4-Hydroxyphényl)-2-butanone [French] [ACD/IUPAC Name]
4-(4-hydroxyphenyl)butan-2-one
5471-51-2 [RN]
More...

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

178519_ALDRICH [DBID]
56110_FLUKA [DBID]
AE-473/30684056 [DBID]
AI3-31812 [DBID]
BRN 0776080 [DBID]
FEMA No. 2588 [DBID]
MFCD00002394 [DBID]
NSC 26515 [DBID]
NSC26515 [DBID]
W258806_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • 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




                    

Click to predict properties on the Chemicalize site


Feedback Form