ChemSpider 2D Image | (3Z)-Hex-3-enyl isobutyrate | C10H18O2

(3Z)-Hex-3-enyl isobutyrate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4509411

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-Hexen-1-yl 2-methylpropanoate
(3Z)-3-Hexen-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(3Z)-Hex-3-enyl isobutyrate [ACD/IUPAC Name]
255-424-0 [EINECS]
2-Méthylpropanoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
3U3OVY1&1 &&cis or Z Form [WLN]
41519-23-7 [RN]
8391742 [Beilstein]
cis-3-Hexenyl Isobutyrate
Propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester [ACD/Index Name]
More...

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

R84N0RD251 [DBID]
3929 [DBID]
AI3-33348 [DBID]
BRN 1759547 [DBID]
ENT 33348 [DBID]
UNII:R84N0RD251 [DBID]
UNII-R84N0RD251 [DBID]
W392901_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1126 (estimated with error: 47) NIST Spectra mainlib_232370, replib_285320

    • Retention Index (Normal Alkane):

      1145 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 41519237; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      1142 (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: 300 C; End time: 5 min; Start time: 5 min; CAS no: 41519237; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168.) NIST Spectra nist ri
      1482 (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) ^ 1 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C; CAS no: 41519237; Active phase: Innowax FSC; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Benirci, B.; Baser, K.H.C., Micromorphology of glandular trichomes of Nepeta congesta Fisch. & Mey. var. congesta (LAmiaceae) and chemical analysis of the essential oils, South African J. Botany, 73, 2007, 29-34.) NIST Spectra nist ri
      1385 (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 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 41519237; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 211.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 75.0±19.9 °C
Index of Refraction: 1.438
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.75
ACD/KOC (pH 5.5): 965.28
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.75
ACD/KOC (pH 7.4): 965.28
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 191.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.282  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.2
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.29 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:   5.11E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6606
   Biowin6 (MITI Non-Linear Model):   0.7959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2166
 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):  34.5 Pa (0.259 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-008 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-006 
       Mackay model           :  6.95E-006 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4242 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.0242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.3
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.405E-002  L/mol-sec
  Kb Half-Life at pH 8:     235.604  days   
  Kb Half-Life at pH 7:       6.450  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.826  hours
    Half-Life from Model Lake :      140.2  hours   (5.843 days)

 Removal In Wastewater Treatment:
    Total removal:              28.48  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    12.20  percent
    Total to Air:               16.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.349           1.4          1000       
   Water     22.2            208          1000       
   Soil      76.7            416          1000       
   Sediment  0.696           1.87e+003    0          
     Persistence Time: 250 hr

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