ChemSpider 2D Image | 3082 | C13H24O

3082

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID4446484
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Tridecenal [ACD/IUPAC Name]
(2E)-2-Tridecenal [German] [ACD/IUPAC Name]
(2E)-2-Tridécénal [French] [ACD/IUPAC Name]
(2E)-tridec-2-enal
(E)-tridecen-2-al
231-883-2 [EINECS]
2-Tridecenal [ACD/Index Name] [ACD/IUPAC Name]
2-TRIDECENAL (HIGH TRANS)
2-Tridecenal, (2E)- [ACD/Index Name]
2-Tridecenal, (E)-
More...

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

C950P0MYML [DBID]
FEMA No. 3082 [DBID]
LMFA06000075 [DBID]
NCI60_005309 [DBID]
NSC617616 [DBID]
UNII:C950P0MYML [DBID]
UNII-C950P0MYML [DBID]
W308218_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1510 (estimated with error: 45) NIST Spectra mainlib_249470
      1544 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 9.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 260 C; CAS no: 7069412; Active phase: DB-1; Carrier gas: H2; Data type: Kovats RI; Authors: Smallfield, B.M.; Perry, N.B.; Beauregard, D.A.; Foster, L.M.; Dodds, K.G., Effects of postharvest treatments on yield and composition of coriander herb oil, J. Agric. Food Chem., 42, 1994, 354-359.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1571 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 7069412; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Mestres, M.; Fischer, A.; Guasch, J.; Schieberle, P., Evaluation of the most odour-active compounds in the peel oil of clementines ( citrus reticulata blanco cv. clementine), Eur. Food Res. Technol., 216, 2003, 11-14.) NIST Spectra nist ri
      1582.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 200 0C ^ 25 0C/min -> 250 0C (2 min); CAS no: 7069412; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, X.; Sokorai, K.J.B., Changes in volatile compounds of .gamma.-irradiated fresh cilantro leaves during cold storage, J. Agric. Food Chem., 50, 2002, 7622-7626.) NIST Spectra nist ri
      1568.1 (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: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 7069412; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Potter, T.L., Essential oil composition of cilantro, J. Agric. Food Chem., 44, 1996, 1824-1826.) NIST Spectra nist ri
      1969 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min >220C (10min) =>1C/min =>240C; CAS no: 7069412; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, G.; Ozek, T.; Duran, A.; Duman, H., Composition of the essential oils of Rhabdosciadium oligocarpum (Post ex Boiss.) Hedge et Lamond and Rhabdosciadium microcalycinum Hand.-Mazz., Flavour Fragr. J., 21, 2006, 650-655.) NIST Spectra nist ri
      1982 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 7069412; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri
      1983 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 7069412; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri
      1956 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C =>10C/min => 230C (10min; CAS no: 7069412; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Mestres, M.; Fischer, A.; Guasch, J.; Schieberle, P., Evaluation of the most odour-active compounds in the peel oil of clementines ( citrus reticulata blanco cv. clementine), Eur. Food Res. Technol., 216, 2003, 11-14.) NIST Spectra nist ri
    • Retention Index (Linear):

      1541 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 20 min; Start time: 5 min; CAS no: 7069412; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 18, 2003, 275-281.) NIST Spectra nist ri
      1583 (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(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 7069412; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri
      1586 (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(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 7069412; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri
      1974 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 20 min; Start time: 5 min; CAS no: 7069412; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 18, 2003, 275-281.) 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: 281.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 132.9±4.3 °C
Index of Refraction: 1.447
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4694.15
ACD/KOC (pH 5.5): 14780.65
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4694.15
ACD/KOC (pH 7.4): 14780.65
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 234.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00719  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.353
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-004  atm-m3/mole
   Group Method:   5.11E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -1.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0471
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0860  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9970
   Biowin6 (MITI Non-Linear Model):   0.9719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.995 Pa (0.00746 mm Hg)
  Log Koa (Koawin est  ): 6.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  8.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4103 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.9943 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1259
      Log Koc:  3.100 

 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 = 2.166 (BCF = 146.7)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.035  hours
    Half-Life from Model Lake :      150.6  hours   (6.275 days)

 Removal In Wastewater Treatment:
    Total removal:              79.76  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    75.62  percent
    Total to Air:                3.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           5.21         1000       
   Water     13.9            360          1000       
   Soil      68.9            720          1000       
   Sediment  16.6            3.24e+003    0          
     Persistence Time: 502 hr




                    

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