ChemSpider 2D Image | 3-Methyl-3-butenyl isovalerate | C10H18O2

3-Methyl-3-butenyl isovalerate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID477941

More details:






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

259-156-5 [EINECS]
3-Methyl-3-buten-1-yl 3-methylbutanoate [ACD/IUPAC Name]
3-Methyl-3-buten-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Methyl-3-butenyl 3-methylbutanoate
3-Methyl-3-butenyl isovalerate
3-Methylbut-3-en-1-yl 3-methylbutanoate
3-Méthylbutanoate de 3-méthyl-3-butén-1-yle [French] [ACD/IUPAC Name]
54410-94-5 [RN]
Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester [ACD/Index Name]
Butanoic acid, 3-methyl-, 3-methyl-3-butenyl ester
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  • Gas Chromatography
    • Retention Index (Kovats):

      1086 (estimated with error: 47) NIST Spectra mainlib_6632
      1115 (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: 54410945; 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
      1116 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 54410945; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 54410945; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 54410945; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 27, 1999, 709-725., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 54410945; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 54410945; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 529-543.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1116 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 54410945; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adams, R.P.; Beauchamp, P.S.; Dev, V.; Dutz, S.M., New Natural Products Isolated from One-Seeded Juniperus of the Southwestern United States: Isolation and Occurence of 2-Ethenyl-3-methyl Phanol and Its Derivatives, J. Essent. Oil Res., 19, 2007, 146-152.) NIST Spectra nist ri
      1115 (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: 54410945; 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., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60.) NIST Spectra nist ri
      1379 (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: 54410945; Active phase: Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tunalier, Z.; Kirimer, N.; Baser, K.H.C., The composition of essential oils from various parts of Juniperus foetidissima, Chem. Nat. Compd. (Engl. Transl.), 38(1), 2002, 43-47, In original 35-38.) NIST Spectra nist ri
      1372 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; CAS no: 54410945; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der atherischen Ole von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumole der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berucksichtigung von Handelsolen, Dissertation, University of Hamburg, Germany, 2001, 196.) NIST Spectra nist ri
      1391.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 4 min; CAS no: 54410945; Active phase: CP-WAX 57CB; Carrier gas: He; Phase thickness: 1.3 um; Data type: Normal alkane RI; Authors: Maciel, M.I.; Hansen, T.J.; Aldinger, S.B.; Labows, J.N., Flavor chemistry of cashew apple juice, J. Agric. Food Chem., 34(5), 1986, 923-927.) NIST Spectra nist ri
    • Retention Index (Linear):

      1122 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 54410945; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 54410945; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Rodriguez-Burruezo, A.; Kollmannsberger, H.; Prohens, J.; Nitz, S.; Nuez, F., Analysis of the volatile aroma constituents of parental and hybrid clones of pepino (Solanum muricatum), J. Agric. Food Chem., 52, 2004, 5663-5669.) 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: 208.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 72.8±19.9 °C
Index of Refraction: 1.430
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.07
ACD/KOC (pH 5.5): 1409.52
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.07
ACD/KOC (pH 7.4): 1409.52
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 192.4±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.541  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.18
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6606
   Biowin6 (MITI Non-Linear Model):   0.7959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5343
 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):  65.7 Pa (0.493 mm Hg)
  Log Koa (Koawin est  ): 4.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-008 
       Octanol/air (Koa) model:  2.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-006 
       Mackay model           :  3.65E-006 
       Octanol/air (Koa) model:  1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5998 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.6
      Log Koc:  2.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.116 (BCF = 130.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.862  hours
    Half-Life from Model Lake :      140.6  hours   (5.86 days)

 Removal In Wastewater Treatment:
    Total removal:              31.02  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.67  percent
    Total to Air:               15.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.588           3.73         1000       
   Water     17.8            360          1000       
   Soil      80.5            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 408 hr




                    

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