ChemSpider 2D Image | Isobutyl heptanoate | C11H22O2

Isobutyl heptanoate

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID22924

More details:






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

231-940-1 [EINECS]
7779-80-8 [RN]
Heptanoate d'isobutyle [French] [ACD/IUPAC Name]
Heptanoic acid, 2-methylpropyl ester [ACD/Index Name]
Isobutyl heptanoate [ACD/IUPAC Name]
Isobutyl-heptanoat [German] [ACD/IUPAC Name]
1-02-00-00145 [Beilstein]
1-02-00-00145 (Beilstein Handbook Reference) [Beilstein]
2-Methyl-1-propyl heptanoate
2-Methylpropyl heptanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LJS6KH0B8M [DBID]
AI3-33578 [DBID]
BRN 1760201 [DBID]
FEMA No. 2200 [DBID]
UNII:LJS6KH0B8M [DBID]
UNII-LJS6KH0B8M [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 47) NIST Spectra mainlib_132053
    • Retention Index (Normal Alkane):

      1239 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7779808; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1227 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 7779808; Active phase: OV-101; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Camciuc, M.; Bessiere, J.M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 48(2), 1998, 311-315.) NIST Spectra nist ri
      1448 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 7779808; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 7779808; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779808; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1443 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 7779808; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 7779808; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 208.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 82.9±8.3 °C
Index of Refraction: 1.425
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 733.02
ACD/KOC (pH 5.5): 3912.47
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.02
ACD/KOC (pH 7.4): 3912.47
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 214.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  208 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.56
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2260  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7487
   Biowin6 (MITI Non-Linear Model):   0.8937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4416
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 5.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  6.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  4.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4703 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.845  days   
  Kb Half-Life at pH 7:       6.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.556 (BCF = 359.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.768  hours
    Half-Life from Model Lake :      133.7  hours   (5.572 days)

 Removal In Wastewater Treatment:
    Total removal:              63.95  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    34.52  percent
    Total to Air:               29.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            24.5         1000       
   Water     15.4            360          1000       
   Soil      78.3            720          1000       
   Sediment  3.24            3.24e+003    0          
     Persistence Time: 419 hr




                    

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