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Isoamyl dodecanoate C17H34O2 structure – Flashcards

Flashcard maker : William Hopper

Contents

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

Molecular Formula	C₁₇H₃₄O₂
Average mass	270.451 Da
Density	0.9±0.1 g/cm³
Boiling Point	311.8±10.0 °C at 760 mmHg
Flash Point	144.1±8.8 °C
Molar Refractivity	82.5±0.3 cm³
Polarizability	32.7±0.5 10^-24cm³
Surface Tension	29.7±3.0 dyne/cm
Molar Volume	313.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  190 °C / 20 mmHg (345.5862 °C / 760 mmHg)
  Food and Agriculture Organization of the United Nations 3-Methylbutyl dodecanoate
- Experimental Flash Point:
  
  164 °C Alfa Aesar
  
  164 °F (73.3333 °C)
  Alfa Aesar 42022
- Experimental Gravity:
  
  0.86 g/mL Alfa Aesar 42022
- Experimental Refraction Index:
  
  1.434-1.439 Food and Agriculture Organization of the United Nations 3-Methylbutyl dodecanoate
Miscellaneous
- Appearance:
  
  colourless, oily liquid with a faint oily, fatty odour Food and Agriculture Organization of the United Nations 3-Methylbutyl dodecanoate
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 42022

Gas Chromatography

Retention Index (Kovats):

1814 (estimated with error: 47) NIST Spectra mainlib_228629, replib_133437, replib_107778, replib_354064, replib_360540

2056 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 6309519; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic–mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1829 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6309519; 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

1844 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 160C=>10C/min => 220C (10min); CAS no: 6309519; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min=>220C=>10C/min=>240C(5min); CAS no: 6309519; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Verhe, R.; Sandra, P.; de Kimpe, N., Analysis of volatiles of malt whisky by solid-phase microextraction and stir bar sorptive extraction, J. Chromatogr. A, 985, 2003, 221-232., 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: 6309519; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri

1851 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 6309519; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri

1847 (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: 5 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 1 min; CAS no: 6309519; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 51, 2003, 433-442.) NIST Spectra nist ri

1843.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 220C=>10C/min => 240C (5min); CAS no: 6309519; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13.) NIST Spectra nist ri

2059 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 6309519; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri

2066 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 6309519; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri

2048 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 6309519; 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

2110 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 2 min; CAS no: 6309519; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ebeler, S.E.; Terrien, M.B.; Butzke, C.E., Analysis of brandy aroma by solid-phase microextraction and liquid-liquid extraction, J. Sci. Food Agric., 80, 2000, 625-630.) NIST Spectra nist ri

Retention Index (Linear):

1870 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 6309519; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2008 to 2009, 2009.) NIST Spectra nist ri

2059 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 6309519; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri

2064 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 6309519; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.9±0.1 g/cm³
Boiling Point:	311.8±10.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	55.3±3.0 kJ/mol
Flash Point:	144.1±8.8 °C
Index of Refraction:	1.440
Molar Refractivity:	82.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	14
#Rule of 5 Violations:	1

ACD/LogP:	7.43
ACD/LogD (pH 5.5):	6.77
ACD/BCF (pH 5.5):	82619.81
ACD/KOC (pH 5.5):	115140.67
ACD/LogD (pH 7.4):	6.77
ACD/BCF (pH 7.4):	82619.81
ACD/KOC (pH 7.4):	115140.67
Polar Surface Area:	26 Å²
Polarizability:	32.7±0.5 10^-24cm³
Surface Tension:	29.7±3.0 dyne/cm
Molar Volume:	313.0±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) = 7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00054 (Modified Grain method)
 Subcooled liquid VP: 0.000812 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01354
 log Kow used: 7.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.020917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.26E-003 atm-m3/mole
 Group Method: 1.69E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.419E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.17 (KowWin est)
 Log Kaw used: -0.422 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.592
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9014
 Biowin2 (Non-Linear Model) : 0.9939
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0400 (weeks )
 Biowin4 (Primary Survey Model) : 3.9556 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7948
 Biowin6 (MITI Non-Linear Model): 0.9069
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5975
 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): 0.108 Pa (0.000812 mm Hg)
 Log Koa (Koawin est ): 7.592
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.77E-005 
 Octanol/air (Koa) model: 9.59E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.001 
 Mackay model : 0.00221 
 Octanol/air (Koa) model: 0.000767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.9485 E-12 cm3/molecule-sec
 Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.774 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.539E+004
 Log Koc: 4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
 Kb Half-Life at pH 8: 331.881 days 
 Kb Half-Life at pH 7: 9.086 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.070 (BCF = 1176)
 log Kow used: 7.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.0169 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.735 hours
 Half-Life from Model Lake : 156.8 hours (6.534 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.43 percent
 Total to Air: 0.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.475 13.5 1000 
 Water 4.01 360 1000 
 Soil 29.2 720 1000 
 Sediment 66.3 3.24e+003 0 
 Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site

Isoamyl dodecanoate C17H34O2 structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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