ChemSpider 2D Image | 1-p-Menthene-8-thiol | C10H18S

1-p-Menthene-8-thiol

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID4932553

More details:






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

1-p-Menthene-8-thiol
1-p-menthen-8-thiol
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanethiol [ACD/IUPAC Name]
2-(4-Méthyl-3-cyclohexén-1-yl)-2-propanethiol [French] [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanthiol [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol
275-223-1 [EINECS]
3-Cyclohexene-1-methanethiol, α,α,4-trimethyl- [ACD/Index Name]
71159-90-5 [RN]
7AT54D0N8R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA 3700 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid with aroma and taste of grapefruit in dilute solution Food and Agriculture Organization of the United Nations 1-p-Menthene-8-thiol
  • Gas Chromatography
    • Retention Index (Kovats):

      1270 (estimated with error: 46) NIST Spectra mainlib_365910
    • Retention Index (Normal Alkane):

      1291 (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: 7 K/min; Start T: 40 C; End T: 290 C; CAS no: 71159905; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 71159905; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri
      1598 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 71159905; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Schieberle, P., Application of a comparative aroma extract dilution analysis to monitor changes in orange juice aroma compounds during processing, Am. Chem. Soc. Symp. Ser., 782, 2001, 33-45.) NIST Spectra nist ri
    • Retention Index (Linear):

      1264 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 71159905; Active phase: DB-1; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri
      1291 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 71159905; Active phase: DB-1; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri
      1287 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 71159905; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 55, 2007, 5761-5767.) NIST Spectra nist ri
      1281 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 71159905; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Rouseff, R.; Filomena Valim, M.; Naim, M., Identification and aroma impact of norisoprenoids in orange juice, J. Agric. Food Chem., 53, 2005, 393-397.) NIST Spectra nist ri
      1283 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 71159905; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>50C(2min)=>6C/min=>180C=>10C/min=>230C(10min); CAS no: 71159905; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hinterholzer, A.; Schieberie, P., Identification of the most odour-active volatiles in fresh, hand-extracted juice of valencia late oranges by odour dilution techniques, Flavour Fragr. J., 13, 1998, 49-55.) NIST Spectra nist ri
      1598 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C =>10C/min => 230C (10min); CAS no: 71159905; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 47, 1999, 5189-5193., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 71159905; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 55, 2007, 5761-5767., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; CAS no: 71159905; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Serot, T.; Prost, C.; Visan, L.; Burcea, M., Identification of the main odor-active compounds in musts from French and Romanian hybrids by three olfactometric methods, J. Agric. Food Chem., 49, 2001, 1909-1914.) NIST Spectra nist ri
      1619 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 71159905; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Rouseff, R.; Filomena Valim, M.; Naim, M., Identification and aroma impact of norisoprenoids in orange juice, J. Agric. Food Chem., 53, 2005, 393-397.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 90.7±8.9 °C
Index of Refraction: 1.501
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 994.60
ACD/KOC (pH 5.5): 4867.62
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 994.41
ACD/KOC (pH 7.4): 4866.71
Polar Surface Area: 39 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 181.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.485
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.039 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.331E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -0.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4825
   Biowin2 (Non-Linear Model)     :   0.2436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1310
 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):  13.2 Pa (0.0993 mm Hg)
  Log Koa (Koawin est  ): 4.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-007 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-006 
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1913 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 2.950 (BCF = 891.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.382  hours
    Half-Life from Model Lake :      124.5  hours   (5.188 days)

 Removal In Wastewater Treatment:
    Total removal:              91.36  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    48.05  percent
    Total to Air:               43.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0491          0.486        1000       
   Water     9.23            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 844 hr




                    

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