ChemSpider 2D Image | 4-Methylpentanal | C6H12O

4-Methylpentanal

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID126

More details:






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

214-273-0 [EINECS]
4-Methyl valeraldehyde
4-METHYLPENTALDEHYDE
4-Methylpentanal [ACD/IUPAC Name]
4-Methylpentanal [German] [ACD/IUPAC Name]
4-Méthylpentanal [French] [ACD/IUPAC Name]
4-methyl-Valeraldehyde
Pentanal, 4-methyl- [ACD/Index Name]
isohexana
1119-16-0 [RN]
More...

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

[1119-16-0] [DBID]
'1119-16-0 [DBID]
AI3-30050 [DBID]
BRN 0506059 [DBID]
C02373 [DBID]
CCRIS 4693 [DBID]
CHEBI:17998 [DBID]
T0AO9E93RH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07649]
    • Safety:

      20/21/22 Novochemy [NC-07649]
      20/21/36/37/39 Novochemy [NC-07649]
      GHS07; GHS09 Novochemy [NC-07649]
      H332; H403 Novochemy [NC-07649]
      P305+P351+P338; P376; P270 Novochemy [NC-07649]
      R52/53 Novochemy [NC-07649]
      Warning Novochemy [NC-07649]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      714 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 1119160; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Misharina, T.A.; Golovnya, R.V.; Charnomskii, V.V., Volatile components of boiled shrimp funchalia woodwardi and crab geryon maritae, Zh. Anal. Khim., 46, 1991, 1421-1429.) NIST Spectra nist ri
      1038 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 1119160; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      1039 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 1119160; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) 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: 118.1±8.0 °C at 760 mmHg
Vapour Pressure: 16.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 17.8±5.4 °C
Index of Refraction: 1.394
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.46
ACD/KOC (pH 5.5): 173.86
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.46
ACD/KOC (pH 7.4): 173.86
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 125.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3930
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9845
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8745
   Biowin6 (MITI Non-Linear Model):   0.9599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6856
 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):  2.11E+003 Pa (15.8 mm Hg)
  Log Koa (Koawin est  ): 3.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-009 
       Octanol/air (Koa) model:  1.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-008 
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8227 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.628 (BCF = 4.249)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.063  hours
    Half-Life from Model Lake :      117.3  hours   (4.889 days)

 Removal In Wastewater Treatment:
    Total removal:              13.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.31            8.91         1000       
   Water     40.2            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 216 hr




                    

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