ChemSpider 2D Image | ?-Damascenone | C13H18O

?-Damascenone

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID4517997
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one [ACD/IUPAC Name]
(2E)-1-(2,6,6-Triméthyl-1,3-cyclohexadién-1-yl)-2-butén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
(E)-b-Damascenone
(E)-Damascenone
?-Damascenone
2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene
23726-93-4 [RN]
More...

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

U66V25TBO0 [DBID]
FEMA No. 3420 [DBID]
UNII:U66V25TBO0 [DBID]
UNII-U66V25TBO0 [DBID]
W342017_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. ChEBI CHEBI:67251
  • Gas Chromatography
    • Retention Index (Kovats):

      1440 (estimated with error: 57) NIST Spectra mainlib_32276, mainlib_188045, replib_107166, replib_108711, replib_293115, replib_155663
    • Retention Index (Normal Alkane):

      1801 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 23696857; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
    • Retention Index (Linear):

      1362.1 (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; CAS no: 23696857; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) 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: 275.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 111.0±14.0 °C
Index of Refraction: 1.491
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.49
ACD/KOC (pH 5.5): 3245.18
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.49
ACD/KOC (pH 7.4): 3245.18
Polar Surface Area: 17 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 205.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.0205 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):  12.48
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.117 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4799
   Biowin2 (Non-Linear Model)     :   0.1336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6224
 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):  2.73 Pa (0.0205 mm Hg)
  Log Koa (Koawin est  ): 6.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-005 
       Mackay model           :  8.78E-005 
       Octanol/air (Koa) model:  9.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4954 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.1554 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.748749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    64.317497 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.431 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.428 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.7
      Log Koc:  2.518 

 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 = 2.541 (BCF = 347.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.32  hours
    Half-Life from Model Lake :      239.1  hours   (9.964 days)

 Removal In Wastewater Treatment:
    Total removal:              42.29  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.51  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0209          0.363        1000       
   Water     13.2            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  5.06            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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