ChemSpider 2D Image | Isopropyl laurate | C15H30O2

Isopropyl laurate

  • Molecular FormulaC15H30O2
  • Average mass242.398 Da
  • Monoisotopic mass242.224579 Da
  • ChemSpider ID23428

More details:

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

10233-13-3 [RN]
1-Methylethyl dodecanoate
233-560-1 [EINECS]
Dodecanoic acid, 1-methylethyl ester [ACD/Index Name]
Isopropyl laurate [ACD/IUPAC Name]
Isopropyllaurat [German] [ACD/IUPAC Name]
Laurate d'isopropyle [French] [ACD/IUPAC Name]
MFCD00451146 [MDL number]
propan-2-yl dodecanoate
[10233-13-3] [RN]
More...

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

U0JQ94LABM [DBID]
UNII:U0JQ94LABM [DBID]
UNII-U0JQ94LABM [DBID]
  • Miscellaneous

    • Chemical Class:

      A fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. ChEBI CHEBI:89676
  • Gas Chromatography

    • Retention Index (Kovats):

      1615 (estimated with error: 47) NIST Spectra mainlib_153635, replib_336577

    • Retention Index (Normal Alkane):

      1614 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10233133; 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
      1615 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 10233133; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1627 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 10233133; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1831 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 10233133; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
      1821 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 10233133; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri
      1840.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 10233133; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
      1814 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10233133; 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
      1841 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 10233133; Active phase: WG-11; Data type: Normal alkane RI; Authors: Francke, W.; Levinson, A.R.; Jen, T.-L.; Levinson, H.Z., Isopropyl Carboxylates - a New Class of Insect Pheromones, Angew Chem. Int. Ed. Engl., 18(10), 1979, 796-797.) NIST Spectra nist ri

    • Retention Index (Linear):

      1618 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 10233133; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      1617 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 280 C; End time: 0 min; Start time: 0 min; CAS no: 10233133; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Casoli, A.; Musini, P.C.; Palla, G., Gas chromatographic-mass spectrometric approach to the problem of characterizing binding media in paintings, J. Chromatogr. A, 731, 1996, 237-246.) NIST Spectra nist ri
      1832 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 10233133; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) 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: 281.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 125.0±8.3 °C
Index of Refraction: 1.436
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 23108.81
ACD/KOC (pH 5.5): 46257.04
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23108.81
ACD/KOC (pH 7.4): 46257.04
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 280.0±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00381  (Modified Grain method)
    BP  (exp database):  196 @ 60 mm Hg deg C
    VP  (exp database):  2.68E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.134
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-003  atm-m3/mole
   Group Method:   1.17E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.069E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -0.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9148
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7794
   Biowin6 (MITI Non-Linear Model):   0.9027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5455
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 6.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4152 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4523
      Log Koc:  3.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.568 (BCF = 370.2)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.667  hours
    Half-Life from Model Lake :      148.7  hours   (6.197 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.04  percent
    Total to Air:                4.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.818           15.6         1000       
   Water     5.92            360          1000       
   Soil      38.6            720          1000       
   Sediment  54.7            3.24e+003    0          
     Persistence Time: 895 hr

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