Home Page Flashcards Hexyl octanoate C14H28O2 structure - Flashcards

Hexyl octanoate C14H28O2 structure – Flashcards

Flashcard maker : Brooke Sharp

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₄H₂₈O₂
Average mass	228.371 Da
Density	0.9±0.1 g/cm³
Boiling Point	274.7±8.0 °C at 760 mmHg
Flash Point	120.0±8.3 °C
Molar Refractivity	68.7±0.3 cm³
Polarizability	27.2±0.5 10^-24cm³
Surface Tension	29.6±3.0 dyne/cm
Molar Volume	263.1±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -30.6 °C Jean-Claude Bradley Open Melting Point Dataset 18651
  
  -31 °C LabNetwork LN00225160
  
  -31 °C FooDB FDB015074
- Experimental Boiling Point:
  
  277 °C Food and Agriculture Organization of the United Nations Hexyl octanoate
  
  307 °C (Literature) LabNetwork LN00225160
  
  227 °C FooDB FDB015074
- Experimental Flash Point:
  
  113 °C LabNetwork LN00225160
- Experimental Refraction Index:
  
  1.428-1.433 Food and Agriculture Organization of the United Nations Hexyl octanoate
Miscellaneous
- Appearance:
  
  colorless liquid with a fresh vegetable, fruity odour Food and Agriculture Organization of the United Nations Hexyl octanoate

Gas Chromatography

Retention Index (Kovats):

1580 (estimated with error: 47) NIST Spectra mainlib_279506, replib_162282

1566 (Program type: Ramp; Column cl… (show more) ass: 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: 210 C; Start time: 4 min; CAS no: 1117551; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929., Program type: Ramp; Column cl… (show more) ass: 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: 210 C; Start time: 4 min; CAS no: 1117551; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri

1565 (Program type: Ramp; Column cl… (show more) ass: 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: 210 C; Start time: 4 min; CAS no: 1117551; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 38(2), 1990, 471-477.) NIST Spectra nist ri

1572 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; CAS no: 1117551; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1564 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 1117551; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 35(4), 1987, 538-540., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1117551; 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

1565 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 1117551; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635., 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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1117551; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; CAS no: 1117551; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Wahab, S.M.A.; Aboutabl, E.A.; El-Zalabani, S.M.; DePooter, H.L.; Al-Fallaha, B., The essential oil of olibanum, Planta Medica, , 1987, 382-384.) NIST Spectra nist ri

1567 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 1117551; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 39(9), 1991, 1631-1635.) NIST Spectra nist ri

1580 (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: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 1117551; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese ‘Yanghe Daqu’ liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri

1579 (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(1min) =>9C/min =>130C =>2C/min =>230C; CAS no: 1117551; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 66, 2005, 1499-1514., 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: 1117551; 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

1566 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 1117551; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 50, 2002, 4643-4646.) NIST Spectra nist ri

1803 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 1117551; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese ‘Yanghe Daqu’ liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri

1805 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1117551; 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

1793 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 1117551; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 1117551; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537.) NIST Spectra nist ri

1795 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 1117551; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 537-550., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 200 C; CAS no: 1117551; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 35(4), 1987, 532-537.) NIST Spectra nist ri

Retention Index (Linear):

1571 (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: 1117551; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., 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: 1117551; 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 volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri

1555 (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: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 1117551; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214.) 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: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 1117551; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Jamalian, A., Composition of the essential oil of Salvia macrosiphon Boiss. from Iran, Flavour Fragr. J., 20, 2005, 542-543.) NIST Spectra nist ri

1804 (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: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 1117551; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

1796 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 1117551; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 1117551; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) 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:	274.7±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	51.3±3.0 kJ/mol
Flash Point:	120.0±8.3 °C
Index of Refraction:	1.435
Molar Refractivity:	68.7±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	1

ACD/LogP:	6.02
ACD/LogD (pH 5.5):	6.22
ACD/BCF (pH 5.5):	31137.60
ACD/KOC (pH 5.5):	57263.49
ACD/LogD (pH 7.4):	6.22
ACD/BCF (pH 7.4):	31137.60
ACD/KOC (pH 7.4):	57263.49
Polar Surface Area:	26 Å²
Polarizability:	27.2±0.5 10^-24cm³
Surface Tension:	29.6±3.0 dyne/cm
Molar Volume:	263.1±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) = 5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
 MP (exp database): -27 deg C
 BP (exp database): 275 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.3631
 log Kow used: 5.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.4304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.96E-003 atm-m3/mole
 Group Method: 4.99E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.801E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.78 (KowWin est)
 Log Kaw used: -0.791 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0299
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4314 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2853 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9208
 Biowin6 (MITI Non-Linear Model): 0.9586
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4992
 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): 0.971 Pa (0.00728 mm Hg)
 Log Koa (Koawin est ): 6.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.09E-006 
 Octanol/air (Koa) model: 9.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000112 
 Mackay model : 0.000247 
 Octanol/air (Koa) model: 7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.7178 E-12 cm3/molecule-sec
 Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.721 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2926
 Log Koc: 3.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
 Kb Half-Life at pH 8: 150.863 days 
 Kb Half-Life at pH 7: 4.130 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.747 (BCF = 558.3)
 log Kow used: 5.78 (estimated)

 Volatilization from Water:
 Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.719 hours
 Half-Life from Model Lake : 145.5 hours (6.061 days)

 Removal In Wastewater Treatment:
 Total removal: 92.09 percent
 Total biodegradation: 0.69 percent
 Total sludge adsorption: 86.01 percent
 Total to Air: 5.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.06 17.4 1000 
 Water 11.4 208 1000 
 Soil 49.8 416 1000 
 Sediment 36.8 1.87e+003 0 
 Persistence Time: 402 hr

Click to predict properties on the Chemicalize site

Hexyl octanoate C14H28O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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