ChemSpider 2D Image | (2E)-hexenal | C6H10O

(2E)-hexenal

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID4444608
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexenal [ACD/IUPAC Name]
(2E)-2-Hexenal [German] [ACD/IUPAC Name]
(2E)-2-Hexénal [French] [ACD/IUPAC Name]
(2E)-hexenal
(E)-2-Hexenal
229-778-1 [EINECS]
2-Hexenal, (2E)- [ACD/Index Name]
2-trans-Hexenal
6728-26-3 [RN]
Leaf aldehyde
More...

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

69JX3AIR1I [DBID]
132659_ALDRICH [DBID]
53000_FLUKA [DBID]
AI3-24649 [DBID]
AI3-35157 [DBID]
bmse000536 [DBID]
BRN 1699684 [DBID]
BRN 1740988 [DBID]
C08497 [DBID]
CCRIS 3508 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-36/37/38 Alfa Aesar A11513
      10-21/22-36/37/38 Alfa Aesar A11513
      26-36/37-60 Alfa Aesar A11513
      3 Alfa Aesar A11513
      3-9-23-26-36/37-60 Alfa Aesar A11513
      Danger Alfa Aesar A11513
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11513
      H311-H226-H302-H332-H315-H319-H335 Alfa Aesar A11513
      Irritant SynQuest 2315-1-08
      P210-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A11513
    • Chemical Class:

      A 2-hexenal in which the olefinic double bond has <stereo>E</stereo> configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. ChEBI CHEBI:28913
  • Gas Chromatography
    • Retention Index (Kovats):

      814 (estimated with error: 45) NIST Spectra mainlib_150831, mainlib_233617, replib_946, replib_67757, replib_114523, replib_373978
      788 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 1335393; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Srivastava, S.K.; Ahmad, A.; Syamsunder, K.V.; Aggarwal, K.K.; Shanuja, S.P.S., Essential oil composition of Callistemon viminalis leaves from India, Flavour Fragr. J., 18, 2003, 361-363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      776 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 270 C; Start time: 2 min; CAS no: 1335393; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Thappa, R.K.; Bakshi, S.K.; Dhar, L.; Agarwal, S.G.; Kitchlu, S.; Kaul, M.K.; Suri, K.A., Significance of changed climatic factors on essential oil composition of Echinacea purpurea under subtropical conditions, Flavour Fragr. J., 19, 2004, 452-454.) NIST Spectra nist ri
      800 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1335393; Active phase: RTX-5; Data type: Normal alkane RI; Authors: Masanetz, C.; Guth, H.; Grosch, W., Fishy and hay-like off-flavours of dry spinach, Z. Lebensm. Unters. Forsch. A, 206, 1998, 108-113.) NIST Spectra nist ri
      1061 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; Start time: 30 min; CAS no: 1335393; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Smadja, J., Essential oil composition of four Psiadia species from Reunion Island: A chemotaxonomic study, Biochem. Syst. Ecol., 33, 2005, 705-714.) NIST Spectra nist ri
    • Retention Index (Linear):

      820 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 1335393; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerove, A.F.; Golovnya, R.E.; Kalugina, V.I.; Rogovskaya, L.V.; Vysotskaya, L.E.; Shevtsov, V.K., Identification of volatile components of an aromatizer with a chicken odor by chromatography-mass spectrometry and chromatography-fourier transform infrared spectroscopy, J. Anal. Chem. USSR (Engl. Transl.), 46(8), 1991, 1187-1193, In original 1635-1641.) NIST Spectra nist ri
      801 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 1335393; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 95, 2006, 606-610.) NIST Spectra nist ri
      800 (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: 60 C; End T: 260 C; CAS no: 1335393; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Jafari, A.; Rezai, H., Analysis of the volatile constituents of Nepeta macrosiphon Boiss. grown in Iran, Flavour Fragr. J., 19, 2004, 156-158.) 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: 146.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 103.52
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.52
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 118.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5261
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-005  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
   Exper Database: 4.89E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.699  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3029  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9432
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  576 Pa (4.32 mm Hg)
  Log Koa (Koawin est  ): 4.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-009 
       Octanol/air (Koa) model:  4.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  3.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5189 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.1029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.123 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): 3.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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 = 0.519 (BCF = 3.306)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.87  hours
    Half-Life from Model Lake :      223.5  hours   (9.313 days)

 Removal In Wastewater Treatment:
    Total removal:               4.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                2.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             5.6          1000       
   Water     36.4            208          1000       
   Soil      62.1            416          1000       
   Sediment  0.0841          1.87e+003    0          
     Persistence Time: 223 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form