ChemSpider 2D Image | CITRONELLYL ISOVALERATE | C15H28O2

CITRONELLYL ISOVALERATE

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID99993

More details:






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

272-982-0 [EINECS]
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl 3-methylbutanoate
3-Méthylbutanoate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
68922-10-1 [RN]
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
CITRONELLYL ISOVALERATE
(1)-3,7-Dimethyloct-6-enyl isovalerate
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1536 (estimated with error: 47) NIST Spectra mainlib_285121
    • Retention Index (Normal Alkane):

      1563 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 68922101; 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
      1558 (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: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 68922101; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Scheffer, J.J.C., Composition of the essential oils from underground parts of Valeriana officinalis L. s.l. and several closely related taxa, Flavour Fragr. J., 12, 1997, 359-370., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 68922101; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Smit, H.F.; Wikstrom, H.V.; Scheffer, J.J.C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 12, 1997, 123-131.) NIST Spectra nist ri
      1800 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 68922101; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 307.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 91.2±20.4 °C
Index of Refraction: 1.447
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: 5.69
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3572.21
ACD/KOC (pH 5.5): 12155.88
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3572.21
ACD/KOC (pH 7.4): 12155.88
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 273.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2171
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-003  atm-m3/mole
   Group Method:   2.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.450E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -0.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.5264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3348
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.811 Pa (0.00608 mm Hg)
  Log Koa (Koawin est  ): 6.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  8.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1642 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3329
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.890 (BCF = 7755)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.97  hours
    Half-Life from Model Lake :      151.5  hours   (6.312 days)

 Removal In Wastewater Treatment:
    Total removal:              92.34  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.71  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0385          0.513        1000       
   Water     7.12            360          1000       
   Soil      43.9            720          1000       
   Sediment  49              3.24e+003    0          
     Persistence Time: 788 hr




                    

Click to predict properties on the Chemicalize site






Advertisement