ChemSpider 2D Image | (Z)-Ocimenone | C10H14O

(Z)-Ocimenone

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID4933837

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2,6-Dimethyl-2,5,7-octatrien-4-on [German] [ACD/IUPAC Name]
(5Z)-2,6-Dimethyl-2,5,7-octatrien-4-one [ACD/IUPAC Name]
(5Z)-2,6-Diméthyl-2,5,7-octatrién-4-one [French] [ACD/IUPAC Name]
(Z)-Ocimenone
2,5,7-Octatrien-4-one, 2,6-dimethyl-, (5Z)- [ACD/Index Name]
33746-71-3 [RN]
(Z)-Tagetenone
2,5,7-OCTATRIEN-4-ONE, 2,6-DIMETHYL-, (Z)-
cis-Ocimenone

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1209 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 33746713; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Juliani, H.R., Jr.; Koroch, A.R.; Juliani, H.R.; Trippi, V.S.; Zygadlo, J.A., Intraespecific variation in leafoils of Lippia junelliana (mold.) tronc, Biochem. Syst. Ecol., 30, 2002, 163-170.) NIST Spectra nist ri
      1229 (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: 33746713; 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
      1184 (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: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 33746713; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Senatore, F.; de Feo, V., Chemical composition of the essential oil from Tagetes mandonii Sch. Bip. (Asteraceae), Flavour Fragr. J., 14, 1999, 32-34.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 33746713; 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
      1221 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 33746713; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1228 (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: 35 C; End T: 220 C; End time: 40 min; CAS no: 33746713; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Massry, K.F.; El-Ghorab, A.H.; Shaaban, H.A.; Shibamoto, T., Chemical compositions and antioxidant/antimicrobial activities of various samples prepared from Schinus terebinthifolius leaves cultivated in Egipt, J. Agric. Food Chem., 57(12), 2009, 5265-5270.) NIST Spectra nist ri
      1231 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min=>180C =>20C/min =>280C; CAS no: 33746713; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Barros-Filho, B.A.; Nunes, F.M.; de Oliveira, M.C.F.; Mafezoli, J.; Andrade-Neto, M.; Silveira, E.R.; Pirani, J.R., Volatile constituents from Esenbeckia almawillia (Rutaceae), Biochem. Syst. Ecol., 32, 2004, 817-821., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min)=>1C/min=>140C=>10C/min=>270C(5min); CAS no: 33746713; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, G.; Singh, O.P.; de Lampasona, M.P.; Catalan, C.A.N., Studies on essential oils. Part 35: chemical and biocidal investigations on Tagetes erecta leaf volatile oil, Flavour Fragr. J., 18, 2003, 62-65., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 33746713; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 37(1), 2007, 103-110., 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: 250 C; CAS no: 33746713; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 37(1), 2007, 103-110.) NIST Spectra nist ri
      1232 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 33746713; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Chalchat, J.-C., The essential oil of wild and cultivated Hoslundia opposita Vahl. from Zimbabwe, Flavour Fragr. J., 20, 2005, 193-195.) NIST Spectra nist ri
      1216 (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; CAS no: 33746713; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pitarokili, D.; Tzakou, O.; Loukis, A.; Harvala, C., Volatile metabolites from Salvia fruticosa as antifungal agents in soilborne pathogens, J. Agric. Food Chem., 51, 2003, 3294-3301.) NIST Spectra nist ri
      1704 (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: 33746713; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.M.; Subramoney, S.; van Vuuren, S.F.; Baser, K.H.C.; Demirci, B., The composition, geographical variation and antimicrobial activity of Lippia javanica (Verbenaceae) leaf essential oils, J. Ethnopharmacol., 96, 2005, 271-277.) NIST Spectra nist ri
      1690 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 33746713; 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

    • Retention Index (Linear):

      1206 (Program type: Ramp; Column cl... (show more) ass: 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: 200 C; CAS no: 33746713; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Agnaniet, H.; Makani, T.; Akagah, A.; Menut, C.; Bessiere, J.M., Volatile constituents and antioxidant activity of essential oils from Lippia multiflora Mold. growing in Gabon, Flavour Fragr. J., 20, 2005, 34-38.) NIST Spectra nist ri
      1184 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 33746713; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: de Feo, V.; Urrunaga Soria, E.; Urrunaga Soria, R.; Pizza, C., Composition and in vitro toxicity of the essential oil of Tagetes terniflora HBK. (Asteraceae), Flavour Fragr. J., 20, 2005, 89-92.) NIST Spectra nist ri
      1235 (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: 240 C; End time: 3 min; Start time: 3 min; CAS no: 33746713; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Agli, M.; Chelghoum, C., Essential oil composition of Lavandula stoechas from Algeria, Pharm. Biol., 44(1), 2006, 60-64.) NIST Spectra nist ri
      1229 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 33746713; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1234 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60 C (8 min) ^ 3 C/min -> 180 C ^ 20 C/min -> 250 C (10 min); CAS no: 33746713; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Lorenzo, D.; Loayza, I.; Dellacassa, E., Composition of the essential oil of Tagetes maxima Kuntze from Bolivia, Flavour Fragr. J., 17, 2002, 115-118.) 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: 227.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 85.7±13.7 °C
Index of Refraction: 1.467
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.41
ACD/KOC (pH 5.5): 1073.87
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.41
ACD/KOC (pH 7.4): 1073.87
Polar Surface Area: 17 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 172.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.414  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  192.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -2.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.6041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4151
   Biowin6 (MITI Non-Linear Model):   0.3150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  50.8 Pa (0.381 mm Hg)
  Log Koa (Koawin est  ): 5.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-008 
       Octanol/air (Koa) model:  9.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  7.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5230 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 3.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.2
      Log Koc:  2.065 

 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 = 1.639 (BCF = 43.52)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.96  hours
    Half-Life from Model Lake :      233.3  hours   (9.719 days)

 Removal In Wastewater Treatment:
    Total removal:               9.19  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.80  percent
    Total to Air:                3.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           1.29         1000       
   Water     22.9            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.413           3.24e+003    0          
     Persistence Time: 430 hr

Click to predict properties on the Chemicalize site


Advertisement