ChemSpider 2D Image | 3632 | C13H18O2

3632

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID453710

More details:






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

246-476-5 [EINECS]
24817-51-4 [RN]
2-Méthylbutanoate de 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 2-methylbutanoate [ACD/IUPAC Name]
2-Phenylethyl-2-methylbutanoat [German] [ACD/IUPAC Name]
3632
Benzyl carbinyl ethyl methyl acetate
Butanoic acid, 2-methyl-, 2-phenylethyl ester [ACD/Index Name]
EK7902510
MFCD00061557
More...

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

4D2I5SJ45Q [DBID]
UNII:4D2I5SJ45Q [DBID]
W363200_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1493 (estimated with error: 47) NIST Spectra mainlib_118042, replib_285487
    • Retention Index (Normal Alkane):

      1466 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 24817514; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri
      1484.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 24817514; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1472 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24817514; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1491.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 24817514; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1487 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 24817514; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54.) NIST Spectra nist ri
      1964 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 24817514; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri
      1988 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 24817514; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suleimenov Y.M.; Atazhanova G.A.; Ozek T.; Demirci B.; Kulyyasov A.T.; Adekenov S.M.; Baser K.H.C., Essential oil composition of three species of Achillea from Kazakhstan, Chem. Nat. Compd. (Engl. Transl.), 37, 2006, 447-450, In original 381-384., 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: 24817514; 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: 24817514; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Demirci, F.; Donmez, A.A.; Franz, G.; Paper, D.H.; Baser, K.H.C., Effects of Salvia essential oils on the chorioallantoic membrane (CAM) assay, Pharm. Biol., 43(8), 2005, 666-671., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 24817514; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1945 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 24817514; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      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: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 24817514; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
    • Retention Index (Linear):

      1460 (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: 230 C; End time: 35 min; CAS no: 24817514; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) NIST Spectra nist ri
      1484 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 24817514; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1950 (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: 230 C; End time: 35 min; CAS no: 24817514; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) 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: 281.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 108.0±17.1 °C
Index of Refraction: 1.494
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 561.75
ACD/KOC (pH 5.5): 3233.88
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 561.75
ACD/KOC (pH 7.4): 3233.88
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 208.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0068  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.47
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4765
   Biowin6 (MITI Non-Linear Model):   0.5722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3542
 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):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0551 E-12 cm3/molecule-sec
      Half-Life =     1.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.791E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.226  years  
  Kb Half-Life at pH 7:      12.260  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      59.86  hours   (2.494 days)
    Half-Life from Model Lake :      773.5  hours   (32.23 days)

 Removal In Wastewater Treatment:
    Total removal:              29.19  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.31  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            25.5         1000       
   Water     22.9            360          1000       
   Soil      72.4            720          1000       
   Sediment  2.73            3.24e+003    0          
     Persistence Time: 479 hr




                    

Click to predict properties on the Chemicalize site






Advertisement