ChemSpider 2D Image | Linaloyl oxide | C10H18O

Linaloyl oxide

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID455792

More details:






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

13837-56-4 [RN]
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran [ACD/IUPAC Name]
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2,2,6-Triméthyl-6-vinyltétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2,2,6-Trimethyl-6-vinyl-tetrahydropyran
2,6,6-Trimethyl-2-vinyltetrahydropyran
230-983-3 [EINECS]
237-550-8 [EINECS]
2-ethenyl-2,6,6-trimethyltetrahydro-2H-pyran
2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:V3824Q785M [DBID]
V3824Q785M [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 68) NIST Spectra mainlib_31275, replib_5104
    • Retention Index (Normal Alkane):

      957 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 7392190; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      961 (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: 10 K/min; Start T: 50 C; End T: 200 C; End time: 2 min; Start time: 3 min; CAS no: 7392190; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, H.-Y.; Guo-Y. -L., Rapid analysis of the volatile compounds in the rhizomes of Rhodiola sachalinensis and Rhodiola sacra by static headspace-gas chromatography-tandem mass spectrometry, Anal. Letters, 37(10), 2004, 2151-2161.) NIST Spectra nist ri
      972 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>5C/min => 220C => 10C/min => 240C(2min); CAS no: 7392190; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Verhe, R.; Sandra, P., Flavour analysis of Greek white wine using solid phase microextraction - capillary GC/MS, in 25th International Symposium on Capillary Chromatography, 2002, 1-16., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 7392190; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      976.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 7392190; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      977 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min)=>5C/min=>180C=>10C/min=>220C(2min); CAS no: 7392190; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Dagher, C.; Sandra, P.; Kallithraka, S.; Verhe, R.; de Kimpe, N., Flavour analysis of Greek white wine by solid-phase microextraction-capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 985, 2003, 233-246.) NIST Spectra nist ri
      979 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 220 C; CAS no: 7392190; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 28, 1988, 141-148.) NIST Spectra nist ri
      1091 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7392190; 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
      1109 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 7392190; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Engel, K.-H.; Tressl, R., Formation of aroma components from nonvolatile precursors in passion fruit, J. Agric. Food Chem., 31, 1983, 998-1002.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 170 C; CAS no: 7392190; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of the chestnut flower, J. Agric. Food Chem., 28, 1980, 82-84.) NIST Spectra nist ri
    • Retention Index (Linear):

      960 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 3 min; CAS no: 7392190; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M.; Jell, J.A.; Cass, D.M., Jr., Chapter 9. The identification of aroma compounds in key lime oil using solid-phase microextraction and gas chromatography-olfactometry, Am. Chem. Soc. Symp. Ser., 782, 2001, 100-112., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 10 min; CAS no: 7392190; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115., 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: 40 C; End T: 200 C; End time: 20 min; CAS no: 7392190; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chen, S.-H.; Huang, T.-C.; Ho, C.-T.; Tsai, P.-J., Extraction, analysis, and study on the volatiles in roselle tea, J. Agric. Food Chem., 46(3), 1998, 1101-1105.) NIST Spectra nist ri
      971 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 7392190; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 18, 2003, 271-274.) NIST Spectra nist ri
      1096 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 7392190; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1113 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 7392190; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl... (show more) ass: Standard 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; Start time: 3 min; CAS no: 7392190; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri
      1112 (Program type: Ramp; Column cl... (show more) ass: Standard 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; Start time: 3 min; CAS no: 7392190; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) 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: 171.0±19.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 49.4±19.5 °C
Index of Refraction: 1.476
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.05
ACD/KOC (pH 5.5): 1178.09
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.05
ACD/KOC (pH 7.4): 1178.09
Polar Surface Area: 9 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 175.2±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):  170.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.97
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.748E-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:  -1.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0411
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4689
   Biowin6 (MITI Non-Linear Model):   0.4053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9090
 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):  244 Pa (1.83 mm Hg)
  Log Koa (Koawin est  ): 5.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  5.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-007 
       Mackay model           :  9.84E-007 
       Octanol/air (Koa) model:  4.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1828 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.452 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101
      Log Koc:  2.004 

 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 = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.381  hours
    Half-Life from Model Lake :        141  hours   (5.876 days)

 Removal In Wastewater Treatment:
    Total removal:              24.57  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.48  percent
    Total to Air:               11.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.514           6.61         1000       
   Water     11.9            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.906           8.1e+003     0          
     Persistence Time: 881 hr




                    

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