Home Page Flashcards Ethyl 4-methylpentanoate C8H16O2 structure - Flashcards

Ethyl 4-methylpentanoate C8H16O2 structure – Flashcards

Flashcard maker : Aiden Simmons

Contents

Experimental Boiling Point:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₆O₂
Average mass	144.211 Da
Density	0.9±0.1 g/cm³
Boiling Point	156.3±8.0 °C at 760 mmHg
Flash Point	46.7±8.3 °C
Molar Refractivity	40.8±0.3 cm³
Polarizability	16.2±0.5 10^-24cm³
Surface Tension	26.3±3.0 dyne/cm
Molar Volume	164.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  159-160 °C (Literature) LabNetwork LN01297320
  
  163 °C (Oil) FooDB FDB009400

Miscellaneous

Appearance:

Not Available Novochemy
[NC-35233]

Safety:

20/21/22 Novochemy
[NC-35233]

20/21/36/37/39 Novochemy
[NC-35233]

GHS07; GHS09 Novochemy
[NC-35233]

H332; H403 Novochemy
[NC-35233]

P332+P313; P305+P351+P338 Novochemy
[NC-35233]

Warning Novochemy
[NC-35233]

Xn Novochemy
[NC-35233]

Gas Chromatography

Retention Index (Kovats):

920 (estimated with error: 47) NIST Spectra mainlib_215236, replib_285238

948 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 25415672; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. II. Separation of homologous series of halogenoethyl esters of aliphatic monocarboxylic acids on OV-101, J. Chromatogr., 252, 1982, 293-296.) NIST Spectra nist ri

943 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 25415672; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 25415672; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri

947 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 25415672; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42.) NIST Spectra nist ri

Retention Index (Normal Alkane):

943 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25415672; Active phase: SE-30; Data type: Normal alkane RI; Authors: Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 72, 2007, 1307-1315.) NIST Spectra nist ri

951 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 25415672; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Similarities in the aroma chemistry of Gewurztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit, J. Agric. Food Chem., 47(2), 1999, 665-670., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 25415672; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 25415672; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 25415672; 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

1000 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 25415672; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 1147, 2007, 224-240.) NIST Spectra nist ri

963 (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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 25415672; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese “Yanghe Daqu” Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri

1190 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 25415672; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri

1193 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 100 0C ^ 6 0C/min -> 220 0C (40 min); CAS no: 25415672; Active phase: DB-Wax; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 57(16), 2009, 7490-7498.) NIST Spectra nist ri

1197 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>6C/min =>60C =>4C/min =>160C=> 20C/min => 200C(1min); CAS no: 25415672; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M., Characterization of the volatile fraction and of free fatty acids of “Fontina Valle d’Aosta”, a protected designation of origin Italian cheese, Food Chem., 105, 2007, 293-300.) NIST Spectra nist ri

1180 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 25415672; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri

1173 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; End time: 15 min; Start time: 5 min; CAS no: 25415672; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isogai, A.; Utsunomiya, H.; Kanda, R.; Iwata, H., Changes in the Aroma Compounds of Sake during Aging, J. Agric. Food Chem., 53, 2005, 4118-4123.) NIST Spectra nist ri

1181 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 25415672; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 25415672; Active phase: HP-Innowax; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Similarities in the aroma chemistry of Gewurztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit, J. Agric. Food Chem., 47(2), 1999, 665-670., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 25415672; Active phase: HP-Innowax; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 25415672; 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):

969 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; Start time: 6 min; CAS no: 25415672; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J., Identification of three novel compounds in wine by means of a laboratory-constructed multidimensional gas chromatographic system, J. Chromatogr. A, 1122, 2006, 202-208., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 25415672; Active phase: DB-5; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri

967 (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=>20C/min =>230C(10min); CAS no: 25415672; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) NIST Spectra nist ri

968 (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=>20C/min =>230C(10min); CAS no: 25415672; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) NIST Spectra nist ri

1197 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 25415672; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

1206 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min =>100C6C/min =>136C =>3C/min =>220C (10min); CAS no: 25415672; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri

1204 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 25415672; Active phase: AT-Wax; Carrier gas: H2; Data type: Linear RI; Authors: Campo, E.; Ferreira, V.; Lopez, R.; Escudero, A.; Cacho, J., Identification of three novel compounds in wine by means of a laboratory-constructed multidimensional gas chromatographic system, J. Chromatogr. A, 1122, 2006, 202-208.) NIST Spectra nist ri

1189 (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=>20C/min =>230C(10min); CAS no: 25415672; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 53, 2005, 7544-7551.) 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:	156.3±8.0 °C at 760 mmHg
Vapour Pressure:	2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization:	39.3±3.0 kJ/mol
Flash Point:	46.7±8.3 °C
Index of Refraction:	1.411
Molar Refractivity:	40.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.65
ACD/LogD (pH 5.5):	2.42
ACD/BCF (pH 5.5):	40.51
ACD/KOC (pH 5.5):	492.37
ACD/LogD (pH 7.4):	2.42
ACD/BCF (pH 7.4):	40.51
ACD/KOC (pH 7.4):	492.37
Polar Surface Area:	26 Å²
Polarizability:	16.2±0.5 10^-24cm³
Surface Tension:	26.3±3.0 dyne/cm
Molar Volume:	164.4±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods)
 BP (exp database): 163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 356.7
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.23E-004 atm-m3/mole
 Group Method: 7.56E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.160E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -1.529 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8531
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0207 (weeks )
 Biowin4 (Primary Survey Model) : 3.8686 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7256
 Biowin6 (MITI Non-Linear Model): 0.8865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6813
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 264 Pa (1.98 mm Hg)
 Log Koa (Koawin est ): 4.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E-008 
 Octanol/air (Koa) model: 4.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.1E-007 
 Mackay model : 9.09E-007 
 Octanol/air (Koa) model: 3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1516 E-12 cm3/molecule-sec
 Half-Life = 1.739 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.865 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.3
 Log Koc: 1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
 Kb Half-Life at pH 8: 128.021 days 
 Kb Half-Life at pH 7: 3.505 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.421 (BCF = 26.39)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.155 hours
 Half-Life from Model Lake : 124.2 hours (5.175 days)

 Removal In Wastewater Treatment:
 Total removal: 27.22 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 3.39 percent
 Total to Air: 23.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.98 41.7 1000 
 Water 22.9 360 1000 
 Soil 69.8 720 1000 
 Sediment 0.248 3.24e+003 0 
 Persistence Time: 313 hr

Click to predict properties on the Chemicalize site

Ethyl 4-methylpentanoate C8H16O2 structure – Flashcards

Experimental Boiling Point:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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