ChemSpider 2D Image | 4-Isopropyl-6-methyltetralone | C14H18O

4-Isopropyl-6-methyltetralone

  • Molecular FormulaC14H18O
  • Average mass202.292 Da
  • Monoisotopic mass202.135757 Da
  • ChemSpider ID4934455

More details:






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

1(2H)-Naphthalenone, 3,4-dihydro-6-methyl-4-(1-methylethyl)- [ACD/Index Name]
4-Isopropyl-6-méthyl-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
4-Isopropyl-6-methyl-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
4-Isopropyl-6-methyl-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
4-Isopropyl-6-methyltetralone
10-nor-Calamenen-10-one
4-isopropyl-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one
4-Isopropyl-6-methyltetral-1-one
57494-10-7 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1705 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 60C(5min) =>3C/min =>100C=>1C/min =>160C =>10C/min =>240C(10min); CAS no: 57494107; Active phase: HP-5; Carrier gas: He; Data type: Kovats RI; Authors: de Marchese, M.J.A.; de Heluani, C.S.; Catalan, C.A.N.; Griffin, C.A.; Vaughn, J.B., Jr.; Herz, W., Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum, Biochem. Syst. Ecol., 35, 2007, 169-175.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1700 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 57494107; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Noudogbessi, J.-P.; Yedomonhan, P.; Sohounhloue, D.C.K.; Chalchat, J.-C.; Figueredo, G., Chemical composition of essential oil of syzygium guineense (Willd.) DC. var. guineense (Myrtaceae) from Benin, Rec. Nat. Prod., , 2008, 33-38., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 240 C; CAS no: 57494107; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography?mass spectrometry of the volatiles from the fruits of Ammodaucus leucotrichus subsp. leucotrichus and subsp. nanocarpus grown in North Africa and the Canary Islands, respectively, J. Chromatogr. A, 1108, 2006, 273-275.) NIST Spectra nist ri
      1684 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 57494107; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Son, P.T.; Giang, P.M., Constituents of the flower essential oil of Aglaia odorata Lour. from Vietnam, Flavour Fragr. J., 14, 1999, 219-224.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 57494107; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1678 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 57494107; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri
      1707 (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: 60 C; End T: 240 C; CAS no: 57494107; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chaverri, C.; Ciccio, J.F., Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii, Rev. Biol. Trop., 53(3-4), 2005, 431-436.) NIST Spectra nist ri
      2419 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 57494107; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 57494107; Active phase: Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kurkcuoglu, M.; Aytac, Z., Composition of the essential oil of Salvia euphratica Montbret ex Bentham var. euphratica from Turkey, Flavour Fragr. J., 13, 1998, 63-64., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 57494107; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer N.; Tabanea N.; Demirci B.; Baser K.H.C.; Duman H.; Aytac Z., The essential oil of a new Sideritis species: Sideritis ozturkii Aytac and Aksoy, Chem. Nat. Compd. (Engl. Transl.), 37(3), 2001, 234-237., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 57494107; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sezik E.; Kocakulak E.; Baser K.H.C.; Ozek T., Composition of the essential oils of Juniperus oxycedrus subsp macrocarpa from Turkey, Chem. Nat. Compd. (Engl. Transl.), 41(3), 2005, 352-354., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 57494107; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Koca, F., Essential oils of Acinos troodi (Post) Leblebici subsp. vardaranus Leblebici and subsp. grandiflorus Hartvig & Strid, Flavour Fragr. J., 14, 1999, 50-54.) NIST Spectra nist ri
      2410 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 57494107; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      2407 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 57494107; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) 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: 306.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 127.7±20.1 °C
Index of Refraction: 1.527
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1235.77
ACD/KOC (pH 5.5): 5686.02
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1235.77
ACD/KOC (pH 7.4): 5686.02
Polar Surface Area: 17 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 201.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000502  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  6.444
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-005  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7674
   Biowin2 (Non-Linear Model)     :   0.6979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8603
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 7.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.000864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1426 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 1.904 (BCF = 80.24)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      114.1  hours   (4.756 days)
    Half-Life from Model Lake :       1364  hours   (56.85 days)

 Removal In Wastewater Treatment:
    Total removal:              54.56  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.87  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           11.6         1000       
   Water     15              900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement