ChemSpider 2D Image | 2-[(2S,5R,10R)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]-2-propanol | C15H26O

2-[(2S,5R,10R)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]-2-propanol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID8234991
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-[(2S,5R,10R)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]-2-propanol [ACD/IUPAC Name]
2-[(2S,5R,10R)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(2S,5R,10R)-6,10-Diméthylspiro[4.5]déc-6-én-2-yl]-2-propanol [French] [ACD/IUPAC Name]
2-[(2S,5R,10R)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]propan-2-ol
Spiro[4.5]dec-6-ene-2-methanol, α,α,6,10-tetramethyl-, (2S,5R,10R)- [ACD/Index Name]
[23811-08-7]
23811-08-7 [RN]
59331-07-6 [RN]
hinesol
MFCD00189423
  • Gas Chromatography
    • Retention Index (Kovats):

      1638 (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: 23811087; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883.) NIST Spectra nist ri
      2186 (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: 200 C; Start time: 2 min; CAS no: 23811087; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Hagi, Y.; Tamura, T.; Shoji, A.; Shibamoto, T., Identification of volatile compounds isolated from round kumquat (Fortunella japonica Swingle), J. Agric. Food Chem., 42(9), 1994, 1888-1890.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1659 (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: 23811087; Active phase: CP-Sil 5 CB; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hnawia, E.; Menut, C.; Agrebi, A.; Cabalion, P., Wood essential oil of two endemic trees from New Caledonia: Callitris sulcata (Parl.) Schltr. and Callitris neocaledonica Dummer, Biochem. Systematics Ecol., 36, 2009, 859-866.) NIST Spectra nist ri
      1636 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 23811087; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khajeh, M.; Yamini, Y.; Bahramifar, N.; Sefidkon, F.; Reza Pirmoradei, M., Comparison of essential oils compositions of Ferula assa-foetida obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Food Chem., 91, 2005, 639-644.) NIST Spectra nist ri
      1635.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 23811087; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Santos, P.R.; Moreira, D.L.; Guimaraes, E.F.; Kaplan, M.A.C., Essential oil analysis of 10 piperaceae species from the Brazilian Atlantic forest, Phytochemistry, 58, 2001, 547-551.) NIST Spectra nist ri
      1620 (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)=> 8C/min =>160C =>12C/min =>300C(5min); CAS no: 23811087; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, N.; Deng, C.; Li, Y.; Ye, H.; Zhang, X., Gas chromatography-mass spectrometry following microwave distillation and headspace solid-phase microextraction for fast analysis of essential oil in dry traditional Chinese medicine, J. Chromatogr. A, 1133, 2006, 29-34.) NIST Spectra nist ri
      1630 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 23811087; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Kawata, J., Identification of the Key Aroma Compounds in Dried Roots of Rubia cordifolia, L. Oleo Sci., 55(1), 2006, 37-39.) NIST Spectra nist ri
      1635 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min) ^ 3 0C/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 23811087; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, J.M.; Noletto, J.A.; Vogler, B.; Setzer, W.N., Abaco Bush Medicine: Chemical composition of the essential oils of four aromatic medicinal plants from Abaco Island, Bahamas, J. Herbs, Spices & Medicinal Plants, 12(3), 2006, 43-65.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 23811087; Active phase: HP-5MS; Carrier gas: He; Data type: Normal alkane RI; Authors: Ghasemi Y.; Faridi P.; Mehregan I.; Mohagheghzadeh A., Ferula gummosa fruits: An aromatic antimicrobial agent, Chem. Nat. Compd. (Engl. Transl.), 41(3), 2005, 311-314, In original 252-254.) NIST Spectra nist ri
      1638 (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: 210 C; End time: 33 min; Start time: 2 min; CAS no: 23811087; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez Arze, J.B.; Collin, G.; Garneau, F.-X.; Jean, F.-I.; Gagnon, H., Essential oils from Bolivia. II. Asteraceae: Ophryosporus heptanthus (Wedd.) H. Rob. et King, J. Essent. Oil Res., 16, 2004, 374-376.) NIST Spectra nist ri
      1631 (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: 60 C; End T: 240 C; End time: 999 min; CAS no: 23811087; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fuhita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(10), 2004, 511-513., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; End time: 999 min; CAS no: 23811087; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fujita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(11), 2004, 511-513.) NIST Spectra nist ri
      2228 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 30 min; CAS no: 23811087; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 20, 2005, 152-157.) NIST Spectra nist ri
      2173 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 33 min; Start time: 2 min; CAS no: 23811087; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez Arze, J.B.; Collin, G.; Garneau, F.-X.; Jean, F.-I.; Gagnon, H., Essential oils from Bolivia. II. Asteraceae: Ophryosporus heptanthus (Wedd.) H. Rob. et King, J. Essent. Oil Res., 16, 2004, 374-376.) NIST Spectra nist ri
    • Retention Index (Linear):

      1636 (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: 40 C; End T: 240 C; CAS no: 23811087; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 23811087; Active phase: RTX-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri
      1632 (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: 280 C; Start time: 5 min; CAS no: 23811087; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri
      2193 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 23811087; Active phase: RTX-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 20, 2005, 436-441.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 114.6±15.6 °C
Index of Refraction: 1.505
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2368.50
ACD/KOC (pH 5.5): 9058.24
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2368.50
ACD/KOC (pH 7.4): 9058.24
Polar Surface Area: 20 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 34.7±5.0 dyne/cm
Molar Volume: 231.2±5.0 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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  2.216
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7454
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 8.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  6.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.00515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7248 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 3.528 (BCF = 3369)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.94  hours   (1.331 days)
    Half-Life from Model Lake :      473.5  hours   (19.73 days)

 Removal In Wastewater Treatment:
    Total removal:              88.18  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.33  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0424          1.49         1000       
   Water     7.07            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  44.3            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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