ChemSpider 2D Image | Geranyl caprylate | C18H32O2

Geranyl caprylate

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID4896414
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3,7-Dimethyl-2,6-octadien-1-yl octanoate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-octanoat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethylocta-2,6-dien-1-yl octanoate
257-256-3 [EINECS]
51532-26-4 [RN]
Geranyl caprylate
geranyl octanoate
Octanoate de (2E)-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
(Z)-3,7-dimethylocta-2,6-dienyl octanoate
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1936 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min)=>3C/min=>245C(5min); CAS no: 51532264; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S., Essential oil composition of Cymbopogon martinii from different places in India, Flavour Fragr. J., 18, 2003, 312-315.) NIST Spectra nist ri
      1934 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 51532264; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 16, 2001, 44-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1928 (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: 60 C; End T: 220 C; CAS no: 51532264; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S., Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens, Flavour Fragr. J., 16, 2001, 319-324.) NIST Spectra nist ri
      1927 (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: 65 C; End T: 300 C; Start time: 5 min; CAS no: 51532264; Active phase: HP-101; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Demarne, F.-E.; van der Walt, J.J.A., Composition of the Essential Oil of Pelargonium citronellum (Geraniaceae), J. Essent. Oil Res., 5(3), 1993, 233-238.) NIST Spectra nist ri
      1923 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 51532264; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.) NIST Spectra nist ri
    • Retention Index (Linear):

      1954 (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: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 51532264; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883.) 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: 364.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 101.5±20.4 °C
Index of Refraction: 1.463
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 128504.60
ACD/KOC (pH 5.5): 157958.17
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 128504.60
ACD/KOC (pH 7.4): 157958.17
Polar Surface Area: 26 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 316.0±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000254 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007307
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-002  atm-m3/mole
   Group Method:   2.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8966
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6803
   Biowin6 (MITI Non-Linear Model):   0.7059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4588
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 7.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  1.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.00095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3245 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.492E+004
      Log Koc:  4.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.732 (BCF = 539.3)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.051  hours
    Half-Life from Model Lake :      162.8  hours   (6.783 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0105          0.26         1000       
   Water     3.91            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.2e+003 hr




                    

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