ChemSpider 2D Image | 3,7-Dimethyl-1-octen-3,7-diol | C10H20O2

3,7-Dimethyl-1-octen-3,7-diol

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID107267

More details:

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

2,6-Dimethyl-7-octen-2,6-diol [German] [ACD/IUPAC Name]
2,6-Dimethyl-7-octene-2,6-diol [ACD/IUPAC Name]
2,6-Diméthyl-7-octène-2,6-diol [French] [ACD/IUPAC Name]
2,6-Dimethyloct-7-ene-2,6-diol
249-511-2 [EINECS]
260-961-9 [EINECS]
3,7-Dimethyl-1-octen-3,7-diol
57784-11-9 [RN]
7-Octene-2,6-diol, 2,6-dimethyl- [ACD/Index Name]
(1)-2,6-Dimethyloct-7-ene-2,6-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1189 (estimated with error: 41) NIST Spectra mainlib_152080

    • Retention Index (Normal Alkane):

      1993 (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: 230 C; End time: 100 min; Start time: 5 min; CAS no: 29210773; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      1983 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 29210773; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ezpeleta, E.; Sanchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 88, 2004, 95-103.) NIST Spectra nist ri
      1935 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 29210773; 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):

      1237 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; End time: 15 min; Start time: 1 min; CAS no: 29210773; Active phase: Equity-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 1161, 2007, 292-299.) NIST Spectra nist ri
      1996 (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: 40 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 29210773; Active phase: DB-Wax Etr; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Chanforan, C., Postharvest Changes in Physicochemical Properties and Volatile Constituents of Apricot (Prunus armeniaca L.). Characterization of 28 Cultivars, J. Agric. Food Chem., 55, 2007, 3074-3082.) NIST Spectra nist ri
      2020 (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: 220 C; End time: 10 min; Start time: 1 min; CAS no: 29210773; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ugliano, M.; Bartowsky, E.J.; McCarthy, J.; Moio, L.; Henschke, P.A., Hydrolysis and Transformation of Grape Glycosidically Bound Volatile Compounds during Fermentation with Three Saccharomyces Yeast Strains, J. Agric. Food Chem., 54, 2006, 6322-6331.) NIST Spectra nist ri
      1981 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 29210773; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 29210773; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Ambid, C.; Baumes, R.; Gunata, Z., Investigation of bound aroma constituents of yellow-fleshed nectarines (Prunus persica L. Cv. Springbright). Changes in bound aroma profile during maturation, J. Agric. Food Chem., 51, 2003, 6280-6286.) NIST Spectra nist ri
      1959 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 29210773; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1982 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 29210773; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Razungles, A.R.; Baumes, R.L., The aroma of Muscat of Frontignan grapes: effect of the light environment of vine or bunch on volatiles and glycoconjugates, J. Sci. Food Agric., 80, 2000, 2012-2020.) NIST Spectra nist ri
      1964 (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: 240 C; Start time: 3 min; CAS no: 29210773; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Krammer, G.; Winterhalter, P.; Schwab, M.; Schreier, P., Glycosidically bound aroma compounds in the fruits of Prunus species: Apricot (P. armeniaca, L.) peach (P. persica, L.) yellow plum (P. domestica, L. ssp. Syriaca), J. Agric. Food Chem., 39(4), 1991, 778-781.) 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: 283.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.7±6.0 kJ/mol
Flash Point: 129.4±16.4 °C
Index of Refraction: 1.468
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 241.19
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.95
ACD/KOC (pH 7.4): 241.19
Polar Surface Area: 40 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 183.8±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00265  (Modified Grain method)
    Subcooled liquid VP: 0.00364 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  567
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2977
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5029
   Biowin6 (MITI Non-Linear Model):   0.4459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2137
 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):  0.485 Pa (0.00364 mm Hg)
  Log Koa (Koawin est  ): 6.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-006 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000494 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2745 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 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): 0.000359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.125 (BCF = 13.35)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      818.8  hours   (34.12 days)
    Half-Life from Model Lake :       9043  hours   (376.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           6.43         1000       
   Water     24.7            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 910 hr

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