Found 1861 results

Search term: MF = 'C_{10}H_{20}O'

ChemSpider 2D Image | 3,7-Dimethyl-6-octen-3-ol | C10H20O

3,7-Dimethyl-6-octen-3-ol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID78249

More details:






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

18479-51-1 [RN]
242-359-8 [EINECS]
3,7-Dimethyl-6-octen-3-ol [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-3-ol [German] [ACD/IUPAC Name]
3,7-Diméthyl-6-octén-3-ol [French] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-3-ol
6-Octen-3-ol, 3,7-dimethyl- [ACD/Index Name]
"1,2-DIHYDROLINALOOL"
"1,2-DIHYDROLINALOOL"|"3,7-DIMETHYLOCT-6-EN-3-OL"
"3,7-DIMETHYLOCT-6-EN-3-OL"
More...

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

UNII:VW0O7I863L [DBID]
VW0O7I863L [DBID]
AI3-24906 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1092 (estimated with error: 41) NIST Spectra mainlib_152078
      1119 (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: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 18479511; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adegoke, G.O.; Rao, L.J.M.; Shankaracharya, N.B., A comparison of the essential oils of Aframomum daniellii (Hook. f.) K. Schum. and Amomum subulatum Roxb, Flavour Fragr. J., 13, 1998, 349-352.) NIST Spectra nist ri
      1125 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 18479511; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Gas-chromatographic identification of impurities in intermediate products of the synthesis of vitamin E based on the additive scheme of calculation of retention indices, Zh. Anal. Khim., 45(5), 1990, 1009-1016.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 18479511; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1537 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 18479511; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 18479511; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1487 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 18479511; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Investigation of the gas-chromatographic behaviour of intermediate products of vitamin E synthesis and their structural analogs on various stationary phases for the identification of impurities by their retention indices, Zh. Anal. Khim., 45(8), 1990, 1561-1567.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1121 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 70 C; End T: 270 C; Start time: 5 min; CAS no: 18479511; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tirado, C.B.; Stashenko, E.E.; Combariza, M.Y.; Martinez, J.R., Comparative study of Colombian citrus oils by high-resolution gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr. A, 697, 1995, 501-513.) NIST Spectra nist ri
      1496 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18479511; 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
      1512 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 18479511; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18479511; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
    • Retention Index (Linear):

      1509 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 170 C; End time: 20 min; Start time: 2 min; CAS no: 18479511; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) 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: 223.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 100.5±12.1 °C
Index of Refraction: 1.452
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.29
ACD/KOC (pH 5.5): 1781.85
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.29
ACD/KOC (pH 7.4): 1781.85
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 184.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0528  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  228.1
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-005  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.760E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -2.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4709
   Biowin6 (MITI Non-Linear Model):   0.4522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 6.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  3.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  2.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0596 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.32
      Log Koc:  1.751 

 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 = 2.009 (BCF = 102)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.16  hours
    Half-Life from Model Lake :      259.3  hours   (10.8 days)

 Removal In Wastewater Treatment:
    Total removal:              15.88  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.12  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0305          0.515        1000       
   Water     15.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 994 hr




                    

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