ChemSpider 2D Image | Allocimene A | C10H16

Allocimene A

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID4520017
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E,6E)-2,6-Dimethyl-2,4,6-octatrien [German] [ACD/IUPAC Name]
(4E,6E)-2,6-Dimethyl-2,4,6-octatriene [ACD/IUPAC Name]
(4E,6E)-2,6-Diméthyl-2,4,6-octatriène [French] [ACD/IUPAC Name]
(4E,6E)-2,6-Dimethylocta-2,4,6-trien
(4E,6E)-2,6-dimethylocta-2,4,6-triene
(E,Z)-2,6-dimethylocta-2,4,6-triene
2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)- [ACD/Index Name]
2,4,6-Octatriene, 2,6-dimethyl-, (E,Z)-
221-153-1 [EINECS]
Allocimene A
More...

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

05700_FLUKA [DBID]
289698_ALDRICH [DBID]
AI3-00737 [DBID]
NSC 406263 [DBID]
NSC406263 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      993 (estimated with error: 39) NIST Spectra mainlib_21035, replib_54288, replib_149281
      1125 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 3 min; CAS no: 14947207; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: John, K.S.; Rao, L.J.M.; Bhat, S.G.; Rao, U.J.S.P., Characterization of aroma components of sap from different Indian mango varieties, Phytochemistry, 52, 1999, 891-894.) NIST Spectra nist ri
      1118.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 14947207; Active phase: SE-30; Phase thickness: 0.8 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
      1119.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 80 m; Column type: Capillary; Start T: 110 C; CAS no: 14947207; Active phase: SE-30; Phase thickness: 0.8 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
      1120.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 80 m; Column type: Capillary; Start T: 130 C; CAS no: 14947207; Active phase: SE-30; Phase thickness: 0.8 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
      1392.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 70 C; CAS no: 14947207; Active phase: Carbowax 20M; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
      1400 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 14947207; Active phase: Carbowax 20M; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
      1402.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 14947207; Active phase: Carbowax 20M; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Saeed, T.; Redant, G.; Sandra, P., Kovats Indices of Monoterpene Hydrocarbons on Glass Capillary Columns, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2(2), 1979, 75-76.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1129 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14947207; 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
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14947207; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58.) NIST Spectra nist ri
      1409 (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 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C (20 min); CAS no: 14947207; Active phase: HP Innowax FSP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wedge, D.E.; Klun, J.A.; Tabanca, N.; Demirci, B.; Ozek, T.; Baser, K.H.C.; Liu, Z.; Zhang, S.; Cantrell, C.L.; Zhang, J., Bioactivity-guided fractionation and GC/MS fingerprinting of Amgelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity, J. Agric. Food Chem., 57(2), 2009, 464-470., 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: 14947207; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirei, B.; Ozek, T.; Akalin, E.; Ozhatay, N., Micro-distilled volatile compounds from Ferulago species growing in Western Turkey, Pharm. Biol., 40(6), 2002, 466-471.) NIST Spectra nist ri
      1400 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>4C/min =>75C =>8C/min => 260C(5min); CAS no: 14947207; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Monoterpene and sesquiterpene hydrocarbons of virgin olive oil by headspace solid-phase microextraction coupled to gas chromatography/mass spectrometry, J. Chromatogr. A, 1125, 2006, 117-123.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 14947207; 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
      1403 (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 =>200C(10min) => 1C/min =>240C; CAS no: 14947207; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozcan, M.; Akgul, A.; Bascr, K.H.C.; Ozck, T.; Tabanca, N., Essential oil composition of sea fennel (Crithmum maritimum) form Turkey, Nahrung/Food, 45, 2001, 353-356.) NIST Spectra nist ri
    • Retention Index (Linear):

      1396 (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: 50 C; End T: 150 C; End time: 20 min; Start time: 10 min; CAS no: 14947207; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.8±0.8 kJ/mol
Flash Point: 51.8±13.0 °C
Index of Refraction: 1.466
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.65
ACD/KOC (pH 5.5): 3780.28
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.65
ACD/KOC (pH 7.4): 3780.28
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 174.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.911  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.6 deg C
    BP  (exp database):  188 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.348
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-001  atm-m3/mole
   Group Method:   3.79E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  1.385  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3332
   Biowin6 (MITI Non-Linear Model):   0.2287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2237
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0757
     BioHC Half-Life (days)     :   1.1904

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  111 Pa (0.833 mm Hg)
  Log Koa (Koawin est  ): 3.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-008 
       Octanol/air (Koa) model:  5.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.76E-007 
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  4.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9090 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1269
      Log Koc:  3.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.934 (BCF = 859.5)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      111.1  hours   (4.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.80  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    43.75  percent
    Total to Air:               51.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0907          0.411        1000       
   Water     16.8            360          1000       
   Soil      72.7            720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 363 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form