ChemSpider 2D Image | 4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one | C13H22O2

4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID105714

More details:

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

252-892-8 [EINECS]
2-Cyclohexen-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl- [ACD/Index Name]
4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-3,5,5-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
60047-19-0 [RN]
(9R)-9-Hydroxy-4-megastigmen-3-one
2-Cyclohexen-1-one, 4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4R)- [ACD/Index Name]
36151-02-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1619 (estimated with error: 89) NIST Spectra mainlib_108740

    • Retention Index (Normal Alkane):

      1745 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 36151027; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Kilic, A.; Kollmannsberger, H.; Nitz, S., Glycosidically bound volatiles and flavor precursors in Laurus nobilis L., J. Agric. Food Chem., 53, 2005, 2231-2235.) NIST Spectra nist ri
      2730 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 36151027; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., 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: 36151027; 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
      2725 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>70C/min=>60C (3min) => 3C/min => 245C (20min); CAS no: 36151027; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Schneider, R.; Razungles, A.; Augier, C.; Baumes, R., Monoterpenic and norisoprenoidic glycoconjugates of Vitis vinifera L. cv. Melon B. as precursors of odorants in Muscadet wines, J. Chromatogr. A, 936, 2001, 145-157.) NIST Spectra nist ri

    • Retention Index (Linear):

      1713 (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: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 36151027; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      2732 (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: 36151027; 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
      2726 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C (8min) => 3C/min => 180C => 20C/min => 230C; CAS no: 36151027; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boido, E.; Lloret, A.; Medina, K.; Farina, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 51, 2003, 5408-5413., 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: 36151027; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) NIST Spectra nist ri
      2704 (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: 36151027; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297.) NIST Spectra nist ri
      2694 (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: 20 min; Start time: 3 min; CAS no: 36151027; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Humpf, H.-U.; Schreier, P., Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.), J. Agric. Food Chem., 39(10), 1991, 1830-1832.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 313.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 132.8±14.7 °C
Index of Refraction: 1.468
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.22
ACD/KOC (pH 5.5): 669.43
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.22
ACD/KOC (pH 7.4): 669.43
Polar Surface Area: 37 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 6.34E-005 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):  363.9
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6290
   Biowin2 (Non-Linear Model)     :   0.2619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5211
   Biowin6 (MITI Non-Linear Model):   0.4166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3435
 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):  0.00845 Pa (6.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  0.000745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.0562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9623 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 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): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.63
      Log Koc:  1.486 

 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 = 1.587 (BCF = 38.66)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+005  hours   (4705 days)
    Half-Life from Model Lake : 1.232E+006  hours   (5.133E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          1.57         1000       
   Water     16              900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.34            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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