ChemSpider 2D Image | pentanoic acid geranyl ester | C15H26O2

pentanoic acid geranyl ester

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID4517793
  • 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 valerate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-ylvalerat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadienyl pentanoate
(2E)-3,7-dimethylocta-2,6-dien-1-yl pentanoate
(2E)-3,7-Dimethylocta-2,6-dien-1-yl valerate
10402-47-8 [RN]
233-869-1 [EINECS]
4VO2UY1&3UY1&1 &&E Form [WLN]
Geranyl valerate
pentanoic acid geranyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

317HUA93QY [DBID]
AI3-24389 [DBID]
UNII:317HUA93QY [DBID]
UNII-317HUA93QY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1650 (estimated with error: 47) NIST Spectra mainlib_249343
      1641 (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: 10402478; 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
      1630 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 280 C; CAS no: 10402478; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Water soluble fractions of rose scented geranium (Pelargonium species) essential oil, Bioresour. Technol., 84, 2002, 243-246., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 10402478; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Kovats RI; Authors: Mallavarapu, G.R.; Rao, B.R.R.; Kaul, P.N.; Ramesh, S.; Bhattacharya, A.K., Volatile constituents of the essential oils of the seeds and the herb of palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.), Flavour Fragr. J., 13, 1998, 167-169.) NIST Spectra nist ri
      1629 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 10402478; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao, B.R.R.; Sastry, K.P.; Saleem, S.M.; Rao, E.V.S.P.; Syamasundar, K.V.; Ramesh, S., Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 105-107., 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: 10402478; 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
      1633 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 220 C; CAS no: 10402478; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R., Biomass and essential oil yields of rainfed palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.) supplied with different levels of organic manure and fertilizer nitrogen in semi-arid tropical climate, Ind. Crops Prod., 14, 2001, 171-178.) NIST Spectra nist ri
      1624 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 10402478; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Kulkarni, R.N.; Mallavarapu, G.R.; Baskaran, K.; Ramesch, S.; Kumar, S., Composition of the essential oils of two isomenthone-rich variants of geranium (Pelargonium sp.), Flavour Fragr. J., 13, 1998, 389-392.) NIST Spectra nist ri
      1659 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 1 min; CAS no: 10402478; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163.) NIST Spectra nist ri
      1983 (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: 200 C; CAS no: 10402478; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Kulkarni, R.N.; Mallavarapu, G.R.; Baskaran, K.; Ramesch, S.; Kumar, S., Composition of the essential oils of two isomenthone-rich variants of geranium (Pelargonium sp.), Flavour Fragr. J., 13, 1998, 389-392.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1642 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 10402478; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Raal, A.; Arak, E.; Muurisepp, M.; Kailas, T., Composition of the essential oil of Artemisia absinthium L. of different geographical origin, Proc. Est. Acad. Sci. Chem., 55(3), 2006, 155-165., 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: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 10402478; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
      1636 (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: 6 K/min; Start T: 60 C; End T: 250 C; Start time: 2 min; CAS no: 10402478; Active phase: SPB-1; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Hamilton, J.G.C.; Hall, D.R.; Kirk, W.D.J., Identification of a male-produced aggregation pheromone in the western flower thrips, J. Chem. Ecol., 31(6), 2005, 1369-1379.) NIST Spectra nist ri
      1632 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10402478; 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
      1625 (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: 10402478; 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
      1649 (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: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 10402478; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; End time: 10 min; Start time: 2 min; CAS no: 10402478; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessiere, J.-M.; Viano, J., Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France, Planta Medica, 69, 2003, 158-161.) NIST Spectra nist ri
      1994 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 250 C; Start time: 2 min; CAS no: 10402478; Active phase: DB-Wax; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Hamilton, J.G.C.; Hall, D.R.; Kirk, W.D.J., Identification of a male-produced aggregation pheromone in the western flower thrips, J. Chem. Ecol., 31(6), 2005, 1369-1379.) NIST Spectra nist ri
      1960 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10402478; 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
      1953 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 10402478; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1964 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 10402478; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
    • Retention Index (Linear):

      1677 (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: 10402478; 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: 316.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 100.6±20.4 °C
Index of Refraction: 1.461
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2955.68
ACD/KOC (pH 5.5): 10614.32
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2955.68
ACD/KOC (pH 7.4): 10614.32
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 266.5±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2279
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-003  atm-m3/mole
   Group Method:   1.02E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -0.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1109  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0019  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.6904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.0853 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3972
      Log Koc:  3.599 

 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 = 3.880 (BCF = 7594)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.462  hours
    Half-Life from Model Lake :      156.3  hours   (6.513 days)

 Removal In Wastewater Treatment:
    Total removal:              92.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.44  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0192          0.261        1000       
   Water     7.26            360          1000       
   Soil      43.5            720          1000       
   Sediment  49.2            3.24e+003    0          
     Persistence Time: 795 hr




                    

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