ChemSpider 2D Image | MFCD00072183 | C13H26O2

MFCD00072183

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID199135

More details:

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

232-100-7 [EINECS]
3-Méthylbutanoate d'octyle [French] [ACD/IUPAC Name]
7786-58-5 [RN]
Butanoic acid, 3-methyl-, octyl ester [ACD/Index Name]
Isovaleric acid, octyl ester
Isovaleric acid, octyl ester (8CI)
MFCD00072183
n-Octyl-3-methyl butyrate
Octyl 3-methylbutanoate [ACD/IUPAC Name]
Octyl 3-methylbutyrate
More...

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

2814 [DBID]
TR83HG1KKX [DBID]
AI3-30598 [DBID]
ENT 30598 [DBID]
FEMA No. 2814 [DBID]
NSC 21891 [DBID]
NSC21891 [DBID]
UNII:TR83HG1KKX [DBID]
UNII-TR83HG1KKX [DBID]
W281409_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1417 (estimated with error: 47) NIST Spectra mainlib_340256, replib_229460

    • Retention Index (Normal Alkane):

      1420 (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: 50 C; End T: 240 C; Start time: 3 min; CAS no: 7786585; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 0 min; Start time: 0 min; CAS no: 7786585; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Tkachenko, K.G.; Zenkevich, I.G., Composition of Essential Oils from Fruits of Some Species Heracleum L., Rastitel'nye Resursy (Rus.), , 1987, 87-91, In original 87-91.) NIST Spectra nist ri
      1425 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 0 min; Start time: 0 min; CAS no: 7786585; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Tkachenko, K.G.; Zenkevich, I.G., Composition of Essential Oils from Fruits of Some Species Heracleum L., Rastitel'nye Resursy (Rus.), , 1987, 87-91, In original 87-91.) NIST Spectra nist ri
      1440 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 7786585; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      1434 (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: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 7786585; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      1654 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min =>220C(10min)=>1C/min=>240C; CAS no: 7786585; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Demirci, B.; Baser, K.H.C., The essential oil of Seseli tortuosum L. growing in Turkey, Flavour Fragr. J., 18, 2003, 159-161., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 40 min; CAS no: 7786585; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 3(2), 2007, 191-195.) NIST Spectra nist ri

    • Retention Index (Linear):

      1471 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.19 mm; Column length: 30 m; Column type: Capillary; Description: 20C=> 5C/min =>120C=>10C/min =>280C; CAS no: 7786585; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2006 to 2007 (I), 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.7±8.3 °C
Index of Refraction: 1.432
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4488.54
ACD/KOC (pH 5.5): 14314.29
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4488.54
ACD/KOC (pH 7.4): 14314.29
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 247.0±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0212  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.309
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-003  atm-m3/mole
   Group Method:   4.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -0.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1640  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7641
   Biowin6 (MITI Non-Linear Model):   0.8983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4936
 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):  2.79 Pa (0.0209 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-005 
       Mackay model           :  8.61E-005 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2964 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1330
      Log Koc:  3.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.369E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.482  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.312 (BCF = 205.2)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.696  hours
    Half-Life from Model Lake :      141.3  hours   (5.886 days)

 Removal In Wastewater Treatment:
    Total removal:              87.94  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    74.06  percent
    Total to Air:               13.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            19.3         1000       
   Water     11.7            360          1000       
   Soil      65.6            720          1000       
   Sediment  20.8            3.24e+003    0          
     Persistence Time: 522 hr

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