ChemSpider 2D Image | 4-Octanone | C8H16O

4-Octanone

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID11032

More details:

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

4-Octanon [German] [ACD/IUPAC Name]
4-Octanone [ACD/Index Name] [ACD/IUPAC Name]
4-Octanone [French] [ACD/IUPAC Name]
589-63-9 [RN]
Butyl propyl ketone
Octan-4-one
Propyl n-butyl ketone
[589-63-9] [RN]
209-655-9 [EINECS]
n-C4H9COCH2CH2CH3

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

MFCD00027241 [DBID]
NSC43245 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      952 (estimated with error: 57) NIST Spectra mainlib_114358, replib_2676, replib_159937, replib_376344
      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 589639; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Tamura, H.; Kihara, S.; Nakahara, K.; Sugisawa, H., A program for predicting aliphatic compounds using linear equations of GC retention index value, Nippon Shokuhin Kogyo Gakkaishi, 38(10), 1991, 934-939.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 180 C; CAS no: 589639; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Tamura, H.; Kihara, S.; Nakahara, K.; Sugisawa, H., A program for predicting aliphatic compounds using linear equations of GC retention index value, Nippon Shokuhin Kogyo Gakkaishi, 38(10), 1991, 934-939.) NIST Spectra nist ri
      1224 (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: 40 C; End T: 200 C; Start time: 10 min; CAS no: 589639; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      959 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 589639; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      958 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 589639; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 589639; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tamura, H.; Kihara, S.; Sugisawa, H., A New Identification Method for Aliphatic Compounds Using Linear Equation of the GC Retention Index Value, Agric. Biol. Chem., 54(12), 1990, 3171-3176.) NIST Spectra nist ri
      965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589639; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      984 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 589639; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri
      977 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 589639; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      1231 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 3C/min => 190C =>10C/min =>250C(5min); CAS no: 589639; Active phase: CP-Wax 52CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 68, 2000, 167-174.) NIST Spectra nist ri
      1236 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 180 C; CAS no: 589639; Active phase: Carbowax 20M; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tamura, H.; Kihara, S.; Sugisawa, H., A New Identification Method for Aliphatic Compounds Using Linear Equation of the GC Retention Index Value, Agric. Biol. Chem., 54(12), 1990, 3171-3176.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 589639; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      974 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 589639; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1197 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 589639; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Schreier, P., Volatile Constituents of Loquat (Eriobotrya japonica Lindl.) Fruit, J. Food Sci., 55(1), 1990, 176-180.) 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: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 53.7±14.0 °C
Index of Refraction: 1.411
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.68
ACD/KOC (pH 5.5): 403.52
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.68
ACD/KOC (pH 7.4): 403.52
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 157.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1186
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1219.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6963
   Biowin6 (MITI Non-Linear Model):   0.8634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0973
 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):  351 Pa (2.63 mm Hg)
  Log Koa (Koawin est  ): 4.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-009 
       Octanol/air (Koa) model:  4.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-007 
       Mackay model           :  6.84E-007 
       Octanol/air (Koa) model:  3.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3296 E-12 cm3/molecule-sec
      Half-Life =     0.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-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 = 1.010 (BCF = 10.23)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.128  hours
    Half-Life from Model Lake :        140  hours   (5.833 days)

 Removal In Wastewater Treatment:
    Total removal:              11.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                9.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.25            22.7         1000       
   Water     28.3            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 312 hr

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