ChemSpider 2D Image | Geranyl 2-methylbutyrate | C15H26O2

Geranyl 2-methylbutyrate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID4942187
  • 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 2-methylbutanoate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethylocta-2,6-dien-1-yl 2-methylbutanoate
272-100-4 [EINECS]
2-Méthylbutanoate de (2E)-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
68705-63-5 [RN]
Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
Geranyl 2-methylbutyrate
Geranyl methylethylacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MRW7QH0M9I [DBID]
UNII:MRW7QH0M9I [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1586 (estimated with error: 47) NIST Spectra mainlib_372915, mainlib_360397, replib_64627
      1596 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 68705635; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1584 (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: 68705635; 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
      1574 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 68705635; 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
      1562 (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: 5 K/min; Start T: 50 C; End T: 240 C; CAS no: 68705635; Active phase: HP-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wannes, W.A.; Mhamdi, B.; Marzouk, B., GC comparative analysis of least essential oils from two Myrtle varieties at different phenological stages, Chromatographia, 69(1/2), 2009, 145-150.) NIST Spectra nist ri
      1605 (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: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 68705635; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalvandi, R.; Sefidkon, F.; Atri, M.; Mirza, M., Analysis of the essential oil of Thymus eriocalyx from Iran, Flavour Fragr. J., 19, 2004, 341-343.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 205 C; End time: 10 min; Start time: 10 min; CAS no: 68705635; Active phase: HP-Innowax; Carrier gas: Nitrogen; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Wannes, W.A.; Mhamdi, B.; Marzouk, B., GC comparative analysis of least essential oils from two Myrtle varieties at different phenological stages, Chromatographia, 69(1/2), 2009, 145-150.) NIST Spectra nist ri
      1904 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 68705635; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45., 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: 68705635; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435.) NIST Spectra nist ri
      1902 (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: 68705635; 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
      1886 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 68705635; 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
    • Retention Index (Linear):

      1593 (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: 250 C; End time: 15 min; Start time: 3 min; CAS no: 68705635; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1579 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 68705635; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) 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: 312.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 97.5±20.4 °C
Index of Refraction: 1.460
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2721.57
ACD/KOC (pH 5.5): 10005.51
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2721.57
ACD/KOC (pH 7.4): 10005.51
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 266.8±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0036  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2633
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8898 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:   1.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -0.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4011
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 6.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  8.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  6.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2231 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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): 0.000363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3561
      Log Koc:  3.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.168E-002  L/mol-sec
  Kb Half-Life at pH 8:     192.478  days   
  Kb Half-Life at pH 7:       5.270  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.824 (BCF = 6667)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.148  hours
    Half-Life from Model Lake :      152.9  hours   (6.37 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.56  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0207          0.261        1000       
   Water     7.62            360          1000       
   Soil      45.8            720          1000       
   Sediment  46.6            3.24e+003    0          
     Persistence Time: 755 hr




                    

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