ChemSpider 2D Image | beta-Ionol | C13H22O

β-Ionol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID4523692
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol [German] [ACD/IUPAC Name]
(3E)-4-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-3-butén-2-ol [French] [ACD/IUPAC Name]
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol [ACD/IUPAC Name]
22029-76-1 [RN]
277-648-8 [EINECS]
3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)- [ACD/Index Name]
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol
472-80-0 [RN]
53078-25-4 [RN]
Ionol, β-
More...

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

EM9630000 [DBID]
HTL4B7G3HH [DBID]
UNII:HTL4B7G3HH [DBID]
00468_FLUKA [DBID]
AI3-25084 [DBID]
FEMA No. 3625 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1484 (estimated with error: 41) NIST Spectra mainlib_190731
      1406 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 145 C; CAS no: 22029761; Active phase: DB-1; Carrier gas: H2, He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Clifford, A.J.; Jones, A.D., Analysis of apocarotenoids and retinoids by capillary gas chromatography - mass spectrometry, Methods Enzymol., 213, 1992, 281-290., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 145 C; CAS no: 22029761; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Zeng, S.; Clifford, A.J.; Olson, J.A., Capillary gas chromatography of retinoids (vitamin A compounds) and apo-retinoids: determination of Kovats retention indices, J. Chromatogr., 527, 1990, 406-413.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1968 (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: 22029761; 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
      1939 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 22029761; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
    • Retention Index (Linear):

      1428 (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; End time: 15 min; Start time: 5 min; CAS no: 22029761; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) 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: 281.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.3±6.0 kJ/mol
Flash Point: 105.7±15.0 °C
Index of Refraction: 1.530
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 882.29
ACD/KOC (pH 5.5): 4467.54
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.29
ACD/KOC (pH 7.4): 4467.54
Polar Surface Area: 20 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 204.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000309  (Modified Grain method)
    Subcooled liquid VP: 0.000578 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):  16.29
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.2 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 :   3.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.850E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -2.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.2816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3566
 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):  0.0771 Pa (0.000578 mm Hg)
  Log Koa (Koawin est  ): 7.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  8.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.000687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.5428 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.361 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165
      Log Koc:  2.217 

 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 = 2.878 (BCF = 754.5)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.58  hours   (1.149 days)
    Half-Life from Model Lake :      417.8  hours   (17.41 days)

 Removal In Wastewater Treatment:
    Total removal:              63.94  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.81  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00287         0.0626       1000       
   Water     13.1            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement