ChemSpider 2D Image | 3-Undecanone | C11H22O

3-Undecanone

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID67735

More details:

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

218-700-1 [EINECS]
2216-87-7 [RN]
3-Undecanon [German] [ACD/IUPAC Name]
3-Undecanone [ACD/Index Name] [ACD/IUPAC Name]
3-Undécanone [French] [ACD/IUPAC Name]
Ethyl octyl ketone
Undecan-3-one
Ethyl n-octyl ketone
MFCD00009572 [MDL number]

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

A1678/0071617 [DBID]
AI3-09020 [DBID]
EU-0051650 [DBID]
NSC158429 [DBID]
ZINC00051711 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21007
  • Gas Chromatography

    • Retention Index (Kovats):

      1251 (estimated with error: 57) NIST Spectra mainlib_230929, replib_61756, replib_114300

    • Retention Index (Normal Alkane):

      1268 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2216877; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1269 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 2216877; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1283 (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: 10 K/min; Start T: 60 C; End T: 320 C; End time: 4 min; CAS no: 2216877; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Smelcerovic, A.; Spiteller, M.; Ligon, A.P.; Smelcerovic, Z.; Raabe, N., Essential oil composition of Hypericum L. species from Southeastern Serbia and their chemotaxonomy, Biochem. Syst. Ecol., 35, 2007, 99-113.) NIST Spectra nist ri
      1555 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2216877; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

    • Retention Index (Linear):

      1255 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 2216877; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Marin, P.D.; Rancic, A.; Veljic, M.; Skaltsa, H., Composition and antimicrobial activity of the essential oil of six Hypericum species from Serbia, Biochem. Syst. Ecol., 35, 2007, 146-152.) NIST Spectra nist ri
      1298 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 2216877; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat, J.S.; Wenzel, S.C.; Bode, H.B.; Muller, R.; Schulz, S., Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus, ChemBioChem, 5, 2004, 778-787.) NIST Spectra nist ri
      1586 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 2216877; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) NIST Spectra nist ri
      1571 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 2216877; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) 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: 226.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 73.2±12.6 °C
Index of Refraction: 1.425
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.47
ACD/KOC (pH 5.5): 3273.84
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.47
ACD/KOC (pH 7.4): 3273.84
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 207.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  227 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.95
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-004  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -1.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7817
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7194
   Biowin6 (MITI Non-Linear Model):   0.8719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1752
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 5.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  6.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  4.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5412 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.1
      Log Koc:  2.464 

 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 = 2.144 (BCF = 139.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.546  hours
    Half-Life from Model Lake :      137.2  hours   (5.717 days)

 Removal In Wastewater Treatment:
    Total removal:              34.25  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    16.27  percent
    Total to Air:               17.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            19           1000       
   Water     17.2            360          1000       
   Soil      79.2            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 412 hr

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