ChemSpider 2D Image | (4E)-4-Octen-3-one | C8H14O

(4E)-4-Octen-3-one

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID4520211

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Octen-3-one
(4E)-4-Octen-3-on [German] [ACD/IUPAC Name]
(4E)-4-Octén-3-one [French] [ACD/IUPAC Name]
(4E)-Oct-4-en-3-one [ACD/IUPAC Name]
(E)-Oct-4-en-3-one [ACD/IUPAC Name]
2037323 [Beilstein]
4-Octen-3-one, (4E)- [ACD/Index Name]
4U1V2 &&E or trans Form [WLN]
69065-31-2 [RN]
MFCD30195323 [MDL number]

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

0EN4GO563N [DBID]
UNII:0EN4GO563N [DBID]
UNII-0EN4GO563N [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      960 (estimated with error: 57) NIST Spectra mainlib_194944, replib_50843

    • Retention Index (Normal Alkane):

      906.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 14129487; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri

    • Retention Index (Linear):

      956 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 14129487; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      981 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C=>rapidly =>40C(8min) =>4C/min => 250C(10min); CAS no: 14129487; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Bakker, J.; Ames, J.M., Comparison of the volatile components of two cultivars of potato cooked by boiling, conventional baking and microwave baking, J. Sci. Food Agric., 82, 2002, 1080-1087.) NIST Spectra nist ri
      1303 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 14129487; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 180.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 67.1±4.2 °C
Index of Refraction: 1.431
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.48
ACD/KOC (pH 5.5): 224.07
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.48
ACD/KOC (pH 7.4): 224.07
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 151.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1045
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.48 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 :   9.58E-005  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.305E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -2.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6159
   Biowin6 (MITI Non-Linear Model):   0.7503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1018
 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):  252 Pa (1.89 mm Hg)
  Log Koa (Koawin est  ): 4.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-007 
       Mackay model           :  9.52E-007 
       Octanol/air (Koa) model:  9.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.2958 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.094 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.4
      Log Koc:  1.666 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       15.6  hours
    Half-Life from Model Lake :      264.4  hours   (11.02 days)

 Removal In Wastewater Treatment:
    Total removal:               4.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  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       0.598           4.29         1000       
   Water     27.9            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 396 hr

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