ChemSpider 2D Image | 4-Pentenal | C5H8O

4-Pentenal

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID15568

More details:



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

4-Pentenal [ACD/Index Name] [ACD/IUPAC Name]
4-Pentenal [German] [ACD/Index Name] [ACD/IUPAC Name]
4-Penténal [French] [ACD/IUPAC Name]
Pent-4-enal
2100-17-6 [RN]
218-265-8 [EINECS]
4-01-00-03459 [Beilstein]
4-01-00-03459 (Beilstein Handbook Reference) [Beilstein]
65016-55-9 [RN]
EINECS 218-265-8
More...

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

AI3-24690 [DBID]
BRN 1734369 [DBID]
ZINC02038899 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Cooked brown and roasted aroma Food and Agriculture Organization of the United Nations 4-Pentenal
    • Safety:

      11-20/21/22 Alfa Aesar L13351
      3 Alfa Aesar L13351
      9-16-33-36/37-60 Alfa Aesar L13351
      Danger Alfa Aesar L13351
      FLAMMABLE / HARMFUL Alfa Aesar L13351
      H225-H302-H312-H332 Alfa Aesar L13351
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar L13351
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 45) NIST Spectra mainlib_512, replib_38336
      1134 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 2100176; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 37(1), 1989, 139-142.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1123 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 2100176; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
    • Retention Index (Linear):

      820 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 2100176; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) 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: 96.8±9.0 °C at 760 mmHg
Vapour Pressure: 42.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: -3.4±7.8 °C
Index of Refraction: 1.401
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 98.02
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 98.02
Polar Surface Area: 17 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 103.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  99 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.284e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-004  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -2.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9907
   Biowin6 (MITI Non-Linear Model):   0.9778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7901
 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):  4.96E+003 Pa (37.2 mm Hg)
  Log Koa (Koawin est  ): 3.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-010 
       Octanol/air (Koa) model:  7.53E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-008 
       Mackay model           :  4.84E-008 
       Octanol/air (Koa) model:  6.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5642 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.489 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): 3.51E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.399
      Log Koc:  0.973 

 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 = 0.202 (BCF = 1.591)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.97  hours
    Half-Life from Model Lake :      196.6  hours   (8.192 days)

 Removal In Wastewater Treatment:
    Total removal:               4.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.943           4.09         1000       
   Water     43.9            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0916          3.24e+003    0          
     Persistence Time: 285 hr




                    

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