ChemSpider 2D Image | 3095 | C11H20O

3095

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID7895

More details:






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

10-Undecenal [ACD/Index Name] [ACD/IUPAC Name]
10-Undecenal [German] [ACD/Index Name] [ACD/IUPAC Name]
10-Undécénal [French] [ACD/IUPAC Name]
112-45-8 [RN]
203-973-1 [EINECS]
3095
MFCD00007032
Undec-10-enal [ACD/IUPAC Name]
Undecylenic aldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DU1OTA08RY [DBID]
132276_ALDRICH [DBID]
AI3-03940 [DBID]
BRN 1746480 [DBID]
FEMA No. 3095 [DBID]
LMFA06000067 [DBID]
NSC 44900 [DBID]
NSC44900 [DBID]
UNII:DU1OTA08RY [DBID]
UNII-DU1OTA08RY [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a fatty, rose-like odour on dilution Food and Agriculture Organization of the United Nations Undec-10-en-1-al
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 45) NIST Spectra mainlib_162091, replib_69597, replib_232510
      1277.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 112458; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1675 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 112458; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1690 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 112458; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1280 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112458; 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
      1313 (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: 50 C; End T: 200 C; CAS no: 112458; Active phase: DB-5; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Sasaerila, Y.; Gries, G.; Khaskin, G.; Gries, R.; Hardi, Identification of sex pheromone components of nettle caterpillar, Setothosea asigna, J. Chem. Ecol., 23(9), 1997, 2187-2196.) NIST Spectra nist ri
      1642 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 112458; 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):

      1279 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 112458; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri
      1297 (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: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 112458; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 239.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.88
ACD/KOC (pH 5.5): 3458.02
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.88
ACD/KOC (pH 7.4): 3458.02
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 202.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0653  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.08
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.578E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9521
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0368
   Biowin6 (MITI Non-Linear Model):   0.9808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9460
 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):  8.25 Pa (0.0619 mm Hg)
  Log Koa (Koawin est  ): 5.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-005 
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  9.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6160 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370
      Log Koc:  2.568 

 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 = 1.471 (BCF = 29.55)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.111  hours
    Half-Life from Model Lake :      142.7  hours   (5.946 days)

 Removal In Wastewater Treatment:
    Total removal:              44.13  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    33.46  percent
    Total to Air:               10.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           3.58         1000       
   Water     17.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  2.84            3.24e+003    0          
     Persistence Time: 429 hr




                    

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