ChemSpider 2D Image | 2870 | C13H16O2

2870

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID4512488
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Méthyl-2-buténoate de 2-phényléthyle [French] [ACD/IUPAC Name]
259-774-5 [EINECS]
2870
2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)- [ACD/Index Name]
2-Phenylethyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Phenylethyl (2E)-2-methylbut-2-enoate
2-Phenylethyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
55719-85-2 [RN]
Benzyl carbinyl tiglate
EM9255000
More...

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

121LO7146V [DBID]
AI3-05783 [DBID]
BRN 2523411 [DBID]
FEMA No. 2870 [DBID]
NSC69122 [DBID]
UNII:121LO7146V [DBID]
UNII-121LO7146V [DBID]
W287008_ALDRICH [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1542 (estimated with error: 47) NIST Spectra mainlib_131899, replib_285492
      1555 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 280 C; CAS no: 55719852; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Water soluble fractions of rose scented geranium (Pelargonium species) essential oil, Bioresour. Technol., 84, 2002, 243-246., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Kulkarni, R.N.; Mallavarapu, G.R.; Baskaran, K.; Ramesch, S.; Kumar, S., Composition of the essential oils of two isomenthone-rich variants of geranium (Pelargonium sp.), Flavour Fragr. J., 13, 1998, 389-392., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Rao, B.R.R.; Kaul, P.N.; Mallavarapu, G.R.; Ramesh, S., First observation of little leaf disease and its impact on the yield and composition of the essential oil of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 137-140., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Ind. Crops Prod., 16, 2002, 133-144., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 55719852; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao B.R.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Industrial Crops and Products, 16, 2002, 133-144., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao, B.R.R.; Sastry, K.P.; Saleem, S.M.; Rao, E.V.S.P.; Syamasundar, K.V.; Ramesh, S., Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 105-107., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 16, 2001, 44-46.) NIST Spectra nist ri
      1600 (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: 250 C; End time: 20 min; Start time: 1 min; CAS no: 55719852; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163.) NIST Spectra nist ri
      1598 (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: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 55719852; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
      1584 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 55719852; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883.) NIST Spectra nist ri
      2226 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 55719852; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
      2208 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 200 C; CAS no: 55719852; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Kulkarni, R.N.; Mallavarapu, G.R.; Baskaran, K.; Ramesch, S.; Kumar, S., Composition of the essential oils of two isomenthone-rich variants of geranium (Pelargonium sp.), Flavour Fragr. J., 13, 1998, 389-392.) NIST Spectra nist ri
      2227 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 55719852; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1565.3 (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: 55719852; 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
      1562 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 55719852; 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
      1558 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S., Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens, Flavour Fragr. J., 16, 2001, 319-324.) NIST Spectra nist ri
      1588 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 55719852; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Oliveira, D.R.; Leitao, G.G.; Bizzo, H.R.; Lopes, D.; Alviano, D.S.; Alviano, C.S.; Leitao, S.G., Chemical and antimicrobial analyses of essential oil of Lippia origanoides H.B.K, Food Chem., 101, 2007, 236-240.) NIST Spectra nist ri
      2210 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 2 min; CAS no: 55719852; Active phase: PE-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ram, P.; Kumar, B.; Naqvi, A.A.; Verma, R.S.; Patra, N.K., Post-harvest storage effect on quantity and quality of rose-scented geranium (Pelargonium sp. cv. 'Bourbon') oil in Uttaranchal, Flavour Fragr. J., 20, 2005, 666-668.) NIST Spectra nist ri
      2227 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 55719852; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66.) NIST Spectra nist ri
    • Retention Index (Linear):

      1554 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 55719852; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of 'kewda' (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri
      1590 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 55719852; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 22, 2007, 352-357.) NIST Spectra nist ri
      1584 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 55719852; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1589 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 55719852; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35.) NIST Spectra nist ri
      1587 (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: 40 C; End T: 240 C; CAS no: 55719852; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883.) NIST Spectra nist ri
      2190 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; CAS no: 55719852; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bassole, I.H.N.; Ouattara, A.S.; Nebie, R.; Ouattara, C.A.T.; Kabore, Z.I.; Traore, S.A., Chemical composition and antibacterial activities of the essential oils of Lippia chevalieri and Lippia multiflora from Burkina Faso, Phytochemistry, 62, 2003, 209-212.) 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: 306.3±21.0 °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: 167.8±13.2 °C
Index of Refraction: 1.513
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.63
ACD/KOC (pH 5.5): 2757.51
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.63
ACD/KOC (pH 7.4): 2757.51
Polar Surface Area: 26 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    BP  (exp database):  140 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.95
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   8.10E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0072
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4900
   Biowin6 (MITI Non-Linear Model):   0.5119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4205
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 6.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  1.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5190 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.332 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): 0.000313 (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 :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.293 (BCF = 196.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      104.8  hours   (4.365 days)
    Half-Life from Model Lake :       1263  hours   (52.61 days)

 Removal In Wastewater Treatment:
    Total removal:              25.60  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.98  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           2.39         1000       
   Water     23.6            360          1000       
   Soil      73.7            720          1000       
   Sediment  2.37            3.24e+003    0          
     Persistence Time: 468 hr




                    

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