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ChemSpider 2D Image | 2595 | C13H20O

2595

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID553581
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-3-butén-2-one [French] [ACD/IUPAC Name]
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(E)-b-Ionone
14901-07-6 [RN]
2595
3-Buten-2-one, 4- (2,6,6-trimethyl-1-cyclohexen-1-yl)-
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- [ACD/Index Name]
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
More...

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

A7NRR1HLH6 [DBID]
58180_FLUKA [DBID]
AIDS032326 [DBID]
AIDS-032326 [DBID]
BB_NC-0321 [DBID]
C12287 [DBID]
CCRIS 6249 [DBID]
FEMA 2595 [DBID]
HSDB 8269 [DBID]
I12603_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1457 (estimated with error: 57) NIST Spectra mainlib_291528, mainlib_341919, replib_108714, replib_8314, replib_53388, replib_150424, replib_232724
    • Retention Index (Normal Alkane):

      1493 (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: 50 C; End T: 250 C; CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najafpour Navaei, M.; Mirza, M.; Dini, M., Chemical composition of the essential oils of Rubia tinctorum L. aerial parts from Iran, Flavour Fragr. J., 21, 2006, 519-520.) NIST Spectra nist ri
      1489 (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(4min)=>6C/min=>240=>10C/min=>280C; CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Letchamo, W.; Ward, W.; Heard, B.; Heard, D., Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation, J. Agric. Food Chem., 52, 2004, 3915-3919.) NIST Spectra nist ri
    • Retention Index (Linear):

      1486 (Program type: Complex; Column... (show more) class: Semi-standard non-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: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1493 (Program type: Complex; Column... (show more) class: Semi-standard non-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: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1496 (Program type: Complex; Column... (show more) class: Semi-standard non-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: 14901076; Active phase: DB-5; 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
      1964 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(8min) =>3C/min =>180C => 20C/min => 230C (20min); CAS no: 14901076; Active phase: HP-Innowax; Carrier gas: He; Data type: Linear RI; Authors: Carrer, R.P.; Vanderlinde, R.; Dutra, S.; Marcon, A.; Echeverrigaray, S., Essential oil variation among Brazilian accessions of Salvia guaranitica L., Flavour Fragr. J., 22, 2007, 430-434.) NIST Spectra nist ri
      1986 (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: 14901076; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1967 (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: 14901076; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1975 (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: 14901076; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 121.3±11.9 °C
Index of Refraction: 1.518
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 474.58
ACD/KOC (pH 5.5): 2866.22
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.58
ACD/KOC (pH 7.4): 2866.22
Polar Surface Area: 17 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 203.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0128  (Modified Grain method)
    Subcooled liquid VP: 0.0229 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):  7.986
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.389 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 :   1.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -2.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.2791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 6.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  9.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  7.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5475 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   170.585999 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.674 Min
   Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.3
      Log Koc:  2.489 

 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 = 2.706 (BCF = 508.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.081  hours
    Half-Life from Model Lake :      182.6  hours   (7.609 days)

 Removal In Wastewater Treatment:
    Total removal:              54.27  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    50.13  percent
    Total to Air:                3.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00878         0.14         1000       
   Water     11.2            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  6.98            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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