ChemSpider 2D Image | 5-ethylcyclopentene-1-carbaldehyde | C8H12O

5-ethylcyclopentene-1-carbaldehyde

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID504205

More details:

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

1-Cyclopentene-1-carboxaldehyde, 5-ethyl- [ACD/Index Name]
5-Ethyl-1-cyclopenten-1-carbaldehyd [German] [ACD/IUPAC Name]
5-Ethyl-1-cyclopentene-1-carbaldehyde [ACD/IUPAC Name]
5-Éthyl-1-cyclopentène-1-carbaldéhyde [French] [ACD/IUPAC Name]
5-ethylcyclopent-1-ene-1-carbaldehyde
5-Ethylcyclopent-1-enecarboxaldehyde
5-ethylcyclopentene-1-carbaldehyde
1-Formyl-5-ethylcyclopentene
36431-60-4 [RN]
5-Ethyl-1-formylcyclopentene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1020 (estimated with error: 45) NIST Spectra mainlib_99168

    • Retention Index (Normal Alkane):

      1013 (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: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 36431604; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440.) NIST Spectra nist ri
      1026 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 36431604; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
      1035 (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: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 36431604; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri

    • Retention Index (Linear):

      1010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 36431604; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Ziegenbein, F.C.; Hanssen, H.-P.; Konig, W.A., Chemical constituents of the essential oils of three wood-rotting fungi, Flavour Fragr. J., 21, 2006, 813-816.) NIST Spectra nist ri
      1038 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 36431604; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri
      1053 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 36431604; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri
      1040 (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: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132., 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: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      1039 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 36431604; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      1047 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: OC (5min) => 60C/min => 60C(5min) =>4C/min => 250C; CAS no: 36431604; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Aroma volatiles generated during extrusion cooking of maize flour, J. Agric. Food Chem., 46, 1998, 1479-1487.) NIST Spectra nist ri
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Nisyrios, I.; Mottram, D.S., Analysis of the headspace aroma compounds of walnuts (Juglans regia L.), Flavour Fragr. J., 20, 2005, 501-506.) NIST Spectra nist ri
      1416 (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: 36431604; 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
      1404 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 36431604; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 187.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 64.5±16.5 °C
Index of Refraction: 1.534
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.05
ACD/KOC (pH 5.5): 358.96
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.05
ACD/KOC (pH 7.4): 358.96
Polar Surface Area: 17 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 124.2±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.785  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  804.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4697.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8620
   Biowin6 (MITI Non-Linear Model):   0.9245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6310
 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):  95.2 Pa (0.714 mm Hg)
  Log Koa (Koawin est  ): 4.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  1.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  1.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2581 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.504 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.59
      Log Koc:  1.753 

 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 = 1.176 (BCF = 14.99)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.338  hours
    Half-Life from Model Lake :      184.4  hours   (7.684 days)

 Removal In Wastewater Treatment:
    Total removal:               7.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.75  percent
    Total to Air:                4.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           4.12         1000       
   Water     25.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 384 hr

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