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ChemSpider 2D Image | (2E)-2-Isopropyl-5-methyl-2-hexenal | C10H18O

(2E)-2-Isopropyl-5-methyl-2-hexenal

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID4515148
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Isopropyl-5-methyl-2-hexenal [ACD/IUPAC Name]
(2E)-2-Isopropyl-5-methyl-2-hexenal [German] [ACD/IUPAC Name]
(2E)-2-Isopropyl-5-méthyl-2-hexénal [French] [ACD/IUPAC Name]
(2E)-2-isopropyl-5-methylhex-2-enal
(2E)-2-isopropyl-5-methyl-hex-2-enal
2-Hexenal, 5-methyl-2-(1-methylethyl)-, (2E)- [ACD/Index Name]
2-ISOPROPYL-5-METHYL-HEX-2-ENAL, (2E)-
69104-96-7 [RN]
trans-5-Methyl-2-isopropyl-2-hexen-1-al
(2E)-5-METHYL-2-(PROPAN-2-YL)HEX-2-ENAL
More...

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

FI8O66176J [DBID]
FEMA No. 3406 [DBID]
MFCD00036616 [DBID]
UNII:FI8O66176J [DBID]
UNII-FI8O66176J [DBID]
W340618_ALDRICH [DBID]
ZINC02009356 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1061 (estimated with error: 45) NIST Spectra mainlib_139662, mainlib_250089, mainlib_139661, replib_99141, replib_360408, replib_109714
    • Retention Index (Normal Alkane):

      1094 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min =>85C=>1C/min =>145C=>3C/min =>250C(30min); CAS no: 35158259; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Ouwerx, C.; Rosoux, D.; Collin, S., Relationship between procyanidin and flavor contents of cocoa liquors from different origins, J. Agric. Food Chem., 52, 2004, 6243-6249.) NIST Spectra nist ri
      1106 (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: 35158259; 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
      1119 (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: 35158259; 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
      1373 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 40 min; CAS no: 35158259; Active phase: TC-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishizaki, S.; Tachihara, T.; Tamura, H.; Yanai, T.; Kitahara, T., Evaluation of odour-active compounds in roasted shrimp (Sergia lucens Hansen) by aroma extract dilution analysis, Flavour Fragr. J., 20, 2005, 562-566., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 35158259; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Tachihara, T.; Ishizaki, S.; Ishikawa, M.; Kitahara, T., Studies on the volatile compounds of roasted spotted shrimp, Chemistry & Biodiversity, 1, 2004, 2024-2033.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (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: 40 C; End T: 260 C; End time: 40 min; CAS no: 35158259; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Oh, Y.-C.; Shu, C.-K.; Ho, C.-T., Formation of novel 2(1H)-pyrazinones as peptide-specific Maillard reaction products, J. Agric. Food Chem., 40, 1992, 118-121.) NIST Spectra nist ri
      1106 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 250 0C; CAS no: 35158259; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) NIST Spectra nist ri
      1378 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 200 0C; CAS no: 35158259; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) 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: 212.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 62.3±9.9 °C
Index of Refraction: 1.436
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.90
ACD/KOC (pH 5.5): 1309.69
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.90
ACD/KOC (pH 7.4): 1309.69
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 185.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.08
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -1.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8218  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6205
   Biowin6 (MITI Non-Linear Model):   0.7599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2611
 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):  62 Pa (0.465 mm Hg)
  Log Koa (Koawin est  ): 5.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-008 
       Octanol/air (Koa) model:  4.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  3.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5681 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.442 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): 2.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.4
      Log Koc:  2.122 

 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 = 1.962 (BCF = 91.62)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.276  hours
    Half-Life from Model Lake :      139.9  hours   (5.828 days)

 Removal In Wastewater Treatment:
    Total removal:              23.95  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.19  percent
    Total to Air:               12.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.626           4.04         1000       
   Water     18.7            360          1000       
   Soil      79.9            720          1000       
   Sediment  0.765           3.24e+003    0          
     Persistence Time: 407 hr




                    

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