ChemSpider 2D Image | (Z)-2-octenal | C8H14O

(Z)-2-octenal

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID4932498

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Octenal [ACD/IUPAC Name]
(2Z)-2-Octenal [German] [ACD/IUPAC Name]
(2Z)-2-Octénal [French] [ACD/IUPAC Name]
(2Z)-Oct-2-enal
(Z)-2-octenal
20664-46-4 [RN]
243-954-5 [EINECS]
2-Octenal, (2Z)- [ACD/Index Name]
2-Octenal, (Z)-
cis-2-Octenal
More...

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

4KO8L0782M [DBID]
UNII:4KO8L0782M [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound Toxin, Toxin-Target Database T3D4186

    • Chemical Class:

      The (Z)-isomer of oct-2-enal. ChEBI CHEBI:195184
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1043 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 20664464; Active phase: OV-101; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Cornell University Flavornet, 1997., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 20664464; Active phase: RTX-1; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1057 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 20664464; Active phase: MDN-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jelen, H.H.; Grabarkiewicz-Szczesna, J., Volatile compounds of Aspergillus strains with different abilities to produce ochratoxin A, J. Agric. Food Chem., 53, 2005, 1678-1683.) NIST Spectra nist ri
      1049 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 20664464; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri
      1042 (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(1min) => 40C/min => 60C (1min) => 6C/min => 230C; CAS no: 20664464; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Matsui, T.; Guth, H.; Grosch, W., A comparative study of potent odorants in peanut, hazelnut, and pumpkin seed oils on the basis of aroma extract dilution analysis (AEDA) and gas chromatography-olfactometry of headspace samples (GCOH), Lipid - Fett, 100(2), 1998, 51-56.) NIST Spectra nist ri
      1439 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min); CAS no: 20664464; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M., Aroma of fresh oysters Crassostrea gigas: composition and aroma notes, J. Agric. Food Chem., 48, 2000, 4851-4857.) NIST Spectra nist ri
      1394 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(1min) => 40C/min => 60C (1min) => 6C/min => 230C; CAS no: 20664464; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Matsui, T.; Guth, H.; Grosch, W., A comparative study of potent odorants in peanut, hazelnut, and pumpkin seed oils on the basis of aroma extract dilution analysis (AEDA) and gas chromatography-olfactometry of headspace samples (GCOH), Lipid - Fett, 100(2), 1998, 51-56.) NIST Spectra nist ri
      1379 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 20664464; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tressl, R.; Bahri, D.; Engel, K.-H., Formation of eight-carbon and ten-carbon components in mushrooms (Agaricus campestris), J. Agric. Food Chem., 30, 1982, 89-93.) NIST Spectra nist ri

    • Retention Index (Linear):

      1046 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 20C=>70C/min=>50C=>4C/min=>180C=>10C/min=>240C(10min); CAS no: 20664464; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blank, I.; Lin, J.; Arce Vera, F.; Welti, D.H.; Fay, L.B., Identification of potent odorants formed by autoxidation of arachidonic acid: structure elucidation and synthesis of (E,Z,Z)-2,4,7-tridecatrienal, J. Agric. Food Chem., 49, 2001, 2959-2965.) NIST Spectra nist ri
      1413 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 20664464; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 20664464; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) 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: 190.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.63
ACD/KOC (pH 5.5): 805.87
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.63
ACD/KOC (pH 7.4): 805.87
Polar Surface Area: 17 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 151.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  612.7
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1811.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-004  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
   Exper Database: 7.34E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -2.523  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0805
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2409  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1314  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9585
   Biowin6 (MITI Non-Linear Model):   0.9683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5183
 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):  104 Pa (0.782 mm Hg)
  Log Koa (Koawin est  ): 5.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-008 
       Octanol/air (Koa) model:  3.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-006 
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  2.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3450 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.9290 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.922 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): 1.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.97
      Log Koc:  1.771 

 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 = 1.276 (BCF = 18.86)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.11  hours
    Half-Life from Model Lake :      204.5  hours   (8.519 days)

 Removal In Wastewater Treatment:
    Total removal:               6.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:                3.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.831           6.08         1000       
   Water     24.9            360          1000       
   Soil      74              720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 404 hr

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