ChemSpider 2D Image | 2313 | C14H26O2

2313

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID54946

More details:






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

202-616-7 [EINECS]
2313
2-Méthylpropanoate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl 2-methylpropanoate
97-89-2 [RN]
citronellyl isobutyrate
CITRONELLYL ISOBUTYRATE, (S)-
Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5RZR3JKW1P [DBID]
UNII:5RZR3JKW1P [DBID]
1Q3N9HR255 [DBID]
AI3-33225 [DBID]
FEMA No. 2313 [DBID]
FEMA No. 2983 [DBID]
ghl.PDMitscherleg0.695 [DBID]
NSC 46148 [DBID]
NSC 60388 [DBID]
NSC46148 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1437 (estimated with error: 47) NIST Spectra mainlib_285118
      1739 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 97892; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1470 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 97892; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1469 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 97892; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Application of a thermal desorption cold trap injector to multidimensional GC and GC-MS, J. Hi. Res. Chromatogr., 18, 1995, 699-704., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 97892; 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
      1468 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 97892; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1466 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 210 C; CAS no: 97892; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Application of a thermal desorption cold trap injector to multidimensional GC and GC-MS, J. Hi. Res. Chromatogr., 18, 1995, 699-704.) NIST Spectra nist ri
      1482 (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: 97892; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A., Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils, Flavour Fragr. J., 21, 2006, 351-354.) NIST Spectra nist ri
      1462 (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: 60 C; End T: 280 C; End time: 30 min; CAS no: 97892; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826.) NIST Spectra nist ri
      1487 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min)=>2C/min =>90C=>15C/min=> 240C(4min); CAS no: 97892; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 15(4), 2004, 57-63.) NIST Spectra nist ri
      1705 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 97892; 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
      1724 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 97892; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) 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: 289.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 89.7±19.9 °C
Index of Refraction: 1.445
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1974.74
ACD/KOC (pH 5.5): 7952.86
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1974.74
ACD/KOC (pH 7.4): 7952.86
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 257.3±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6792
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-003  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -0.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4870
   Biowin6 (MITI Non-Linear Model):   0.5203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3088
 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):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 6.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  4.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  3.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0233 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 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): 9.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1843
      Log Koc:  3.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.709E-002  L/mol-sec
  Kb Half-Life at pH 8:     216.263  days   
  Kb Half-Life at pH 7:       5.921  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.511 (BCF = 3247)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.949  hours
    Half-Life from Model Lake :      147.4  hours   (6.142 days)

 Removal In Wastewater Treatment:
    Total removal:              89.19  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    83.67  percent
    Total to Air:                4.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0562          0.515        1000       
   Water     10.3            360          1000       
   Soil      58.7            720          1000       
   Sediment  30.9            3.24e+003    0          
     Persistence Time: 588 hr




                    

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