(E)-methyl isoeugenol C11H14O2 structure

Flashcard maker : Henry Lowe

Molecular Formula C11H14O2
Average mass 178.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 271.1±20.0 °C at 760 mmHg
Flash Point 104.5±21.3 °C
Molar Refractivity 55.5±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 31.8±3.0 dyne/cm
Molar Volume 178.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      18 °C Jean-Claude Bradley Open Melting Point Dataset 25255
      99 °C Biosynth W-100250
    • Experimental Boiling Point:

      263 °C Biosynth W-100250
    • Experimental LogP:

      3.05 Vitas-M STK801268
    • Experimental Flash Point:

      113 °C Biosynth W-100250
      100 °C LabNetwork LN00354609
    • Experimental Gravity:

      20 g/mL Merck Millipore 2567
      20 g/l Merck Millipore 2567, 814649
      113 g/mL Biosynth W-100250
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth W-100250
  • Gas Chromatography
    • Retention Index (Kovats):

      1379 (estimated with error: 68) NIST Spectra mainlib_23811, replib_36597, replib_109161, replib_249696
      1461.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 6379722; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1466 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 28 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 270 C; Start time: 1 min; CAS no: 6379722; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Saad, H.-E.A.; El-Sharkawy, S.H.; Halim, A.F., Essential oils of Daucus carota ssp. maximus, Pharm. Acta Helv., 70, 1995, 79-84.) NIST Spectra nist ri
      1495 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>2C/min=>60C=>4C/min=>240C; CAS no: 6379722; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Santos, A.S.; Andrade, E.H.A.; Zoghbi, M.G.B.; Maia, J.G.S., Volatile constituents of fruits of Annona glabra L. from Brazil, Flavour Fragr. J., 13, 1998, 148-150., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 6379722; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 6379722; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 6379722; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of smooth leaf margin Juniperus of the western hemisphere based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 28, 2000, 149-162.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1459 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6379722; 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
      1466.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 6379722; Active phase: SE-30; Data type: Normal alkane RI; Authors: Shulgin, A.T., The separation and identification of the components of the aromatic ether fraction of essential oils by gas-liquid chromatography, J. Chromatogr., 30, 1967, 54-61.) NIST Spectra nist ri
      1499 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>3C/min =>200C =>2C/min =>220C; CAS no: 6379722; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cole, R.A.; Haber, W.A.; Setzer, W.N., Chemical composition of essential oils of seven species of Eugenia from Monteverde, Costa Rica, Biochem. Syst. Ecol., 35, 2007, 877-886.) NIST Spectra nist ri
      1500 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1min) =>3.5C/min =>180C =>20C/min => 280C(2min); CAS no: 6379722; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Koutsoudaki, C.; Krsek, M.; Rodger, A., Chemical composition and antibacterial activity of the essential oil and the gum of pistacia lentiscus Var. chia, J. Agric. Food Chem., 53, 2005, 7681-7685., 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: 280 C; Start time: 5 min; CAS no: 6379722; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O., Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica, Flavour Fragr. J., 21, 2006, 244-246., 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: 60 C; End T: 250 C; Start time: 30 min; CAS no: 6379722; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 58, 2003, 459-463., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 6379722; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Wang, P.; Kong, C.H.; Zhang, C.X., Chemical Composition and Antimicrobial Activity of the Essential Oil from Ambrosia trifida L., Molecules, 11, 2006, 549-555.) NIST Spectra nist ri
      1501 (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: 280 C; Start time: 5 min; CAS no: 6379722; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O.; Haber, W.A., Leaf essential oil composition of five Zanthoxylum species from Monteverde, Costa Rica, Molecular Diversity, 9, 2005, 3-13.) NIST Spectra nist ri
      1495 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; CAS no: 6379722; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Simic, A.; Sokovic, M.D.; Ristic, M.; Grujic-Jovanovic, S.; Vukojevic, J.; Marin, P.D., The chemical composition of some Lauraceae essential oils and their antifungal activities, Phytother. Res., 18, 2004, 713-717.) NIST Spectra nist ri
      1507.4 (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: 40 C; End T: 225 C; Start time: 5 min; CAS no: 6379722; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: MacLeod, G.; Ames, J.M., Gas chromatography-mass spectrometry of the volatile components of cooked Scorzonera, Phytochemistry, 30(3), 1991, 883-888.) NIST Spectra nist ri
      2209 (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: 6379722; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205.) NIST Spectra nist ri
      2176 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 6379722; 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
    • Retention Index (Linear):

      1453 (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: 50 C; End T: 200 C; CAS no: 6379722; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Andrianoelisoa H.S.; Menut C.; de Chatelperron P.C.; Saracco J.; Ramanoelina P.; Danthu P., Intraspecific chemical variability and highlighting of chemotypes of leaf essential oils from Ravensara aromatica Sonnerat a tree endemic to Madagascar, Flavour Fragr. J., 21, 2006, 833-838.) NIST Spectra nist ri
      1465 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 6379722; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) NIST Spectra nist ri
      1463 (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: 3 K/min; Start T: 60 C; End T: 180 C; End time: 10 min; Start time: 10 min; CAS no: 6379722; Active phase: SE-30; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Jantan, I.; Ayop, N.; Hiong, A.B.; Ahmad, A.S., Chemical composition of the essential oils of Cinnamomum cordatum Kosterm, Flavour Fragr. J., 17, 2002, 212-214.) NIST Spectra nist ri
      1460 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 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: 6379722; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162., 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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 6379722; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1464 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 6379722; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mazzoni, V.; Tomi, F.; Casanova, J., A daucane-type sesquiterpene from Faucus carota seed oil, Flavour Fragr. J., 14, 1999, 268-272.) NIST Spectra nist ri
      1500 (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: 6379722; 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
      1494 (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: 6379722; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I.; Maccioni, S.; Baldini, R., Phytochemical typologies in some populations of Myrtus communis L. on Caprione Promontory (East Liguria, Italy), Food Chem., 85, 2004, 599-604.) NIST Spectra nist ri
      2188 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 6379722; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) NIST Spectra nist ri
      2178 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 6379722; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mazzoni, V.; Tomi, F.; Casanova, J., A daucane-type sesquiterpene from Faucus carota seed oil, Flavour Fragr. J., 14, 1999, 268-272.) 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: 271.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 104.5±21.3 °C
Index of Refraction: 1.534
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.54
ACD/KOC (pH 5.5): 702.39
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.54
ACD/KOC (pH 7.4): 702.39
Polar Surface Area: 18 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 178.4±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) = 2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 33.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00898 (Mean VP of Antoine & Grain methods)
 MP (exp database): 18 deg C
 BP (exp database): 270.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 169.1
 log Kow used: 2.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-005 atm-m3/mole
 Group Method: 1.81E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.245E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.95 (KowWin est)
 Log Kaw used: -3.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.157
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9265
 Biowin2 (Non-Linear Model) : 0.9931
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6891 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7448 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6106
 Biowin6 (MITI Non-Linear Model): 0.6228
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5201
 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): 1.23 Pa (0.00921 mm Hg)
 Log Koa (Koawin est ): 6.157
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.44E-006 
 Octanol/air (Koa) model: 3.52E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.82E-005 
 Mackay model : 0.000195 
 Octanol/air (Koa) model: 2.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.6832 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 83.2832 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 494
 Log Koc: 2.694 

 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 = 1.573 (BCF = 37.45)
 log Kow used: 2.95 (estimated)

 Volatilization from Water:
 Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.794 hours
 Half-Life from Model Lake : 131.5 hours (5.48 days)

 Removal In Wastewater Treatment:
 Total removal: 44.66 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.95 percent
 Total to Air: 40.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.534 1.84 1000 
 Water 23.8 900 1000 
 Soil 75.2 1.8e+003 1000 
 Sediment 0.485 8.1e+003 0 
 Persistence Time: 360 hr




 

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