Home Page Flashcards UNII:3V67WH3R5N C11H18O2 structure - Flashcards

UNII:3V67WH3R5N C11H18O2 structure – Flashcards

Flashcard maker : Tony Foust

Contents

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

Molecular Formula	C₁₁H₁₈O₂
Average mass	182.259 Da
Density	0.9±0.1 g/cm³
Boiling Point	242.2±19.0 °C at 760 mmHg
Flash Point	85.6±0.0 °C
Molar Refractivity	54.5±0.3 cm³
Polarizability	21.6±0.5 10^-24cm³
Surface Tension	28.1±3.0 dyne/cm
Molar Volume	202.3±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  202 °C Food and Agriculture Organization of the United Nations 1,5-Dimethyl-1-ethenylhex-4-enyl formate
  
  0.07 °C / 45 mmHg (75.3811 °C / 760 mmHg)
  FooDB FDB002288
- Experimental Refraction Index:
  
  1.453-1.458 Food and Agriculture Organization of the United Nations 1,5-Dimethyl-1-ethenylhex-4-enyl formate
Miscellaneous
- Appearance:
  
  colourless liquid with a fresh, citrus, green, herbaceous, bergamot-like odour Food and Agriculture Organization of the United Nations 1,5-Dimethyl-1-ethenylhex-4-enyl formate

Gas Chromatography

Retention Index (Kovats):

1270 (estimated with error: 89) NIST Spectra mainlib_132445, replib_109382

1207 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min)=>3C/min=>245C(5min); CAS no: 115991; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S., Essential oil composition of Cymbopogon martinii from different places in India, Flavour Fragr. J., 18, 2003, 312-315.) NIST Spectra nist ri

1200 (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: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 115991; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Lal, R.K.; Tripathi, S.; Khan, M.; Syamasundar, K.V.; Srivastava, S.K., Erratum. Essential oil composition of genetically diverse stocks of Murraya koenigii from India, Flavour Fragr. J., 17, 2002, 404.) NIST Spectra nist ri

1201.7 (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: 115991; 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

1219 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (3min) =>5C/min =>160C (2min) => 10C/min =>280C (10min); CAS no: 115991; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Radulescu, V.; Chiliment, S.; Oprea, E., Capillary gas chromatography-mass spectrometry of volatile and semi-volatile compounds of Salvia officinalis, J. Chromatogr. A, 1027, 2004, 121-126.) NIST Spectra nist ri

1177 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 115991; Active phase: Apiezon L; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1206 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115991; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115991; 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

1170 (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: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 115991; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yamini, Y.; Sefidkon, F.; Pourmortazavi, S.M., Comparison of essential oil composition of Iranian fennel (Foeniculum vulgare) obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Flavour Fragr. J., 17, 2002, 345-348.) NIST Spectra nist ri

1199 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 115991; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zrira, S.; Elamrani, A.; Benjilali, B., Chemical composition of the essential oil of Pistacia lentiscus L. from Morocco – a seasonal variation, Flavour Fragr. J., 18, 2003, 475-480., 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: 115991; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

1256 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 115991; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

1239 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>3C/min =>240C =>10C/min =>300C; CAS no: 115991; Active phase: CBP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheriti, A.; Saad, A.; Belboukhari, N.; Ghezali, S., The essential oil composition of Bubonium graveolens (Forssk.) Maire from the algerian Sahara, Flavour Fragr. J., 22, 2007, 286-288.) NIST Spectra nist ri

1216 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 115991; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri

1579 (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: 50 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 115991; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cai, J.; Lin, P.; Zhu, X.; Su, Q., Comparative analysis of clary sage (S. sclarea L.) oil volatiles by GC-FTIR and GC-MS, Food Chem., 99, 2006, 401-407.) NIST Spectra nist ri

1570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 115991; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 115991; 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):

1206 (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: 2.5 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 115991; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri

1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 115991; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.12 um; Data type: Linear RI; Authors: Chyau, C.-C.; Mau, J.-L.; Wu, C.-M., Characteristics of the steam-distilled oil and carbon dioxide extract of Zanthoxylum simulans and fruits, J. Agric. Food Chem., 44, 1996, 1096-1099.) NIST Spectra nist ri

1553 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 150 C; End time: 20 min; Start time: 10 min; CAS no: 115991; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) 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:	242.2±19.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	47.9±3.0 kJ/mol
Flash Point:	85.6±0.0 °C
Index of Refraction:	1.451
Molar Refractivity:	54.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.71
ACD/LogD (pH 5.5):	3.52
ACD/BCF (pH 5.5):	277.58
ACD/KOC (pH 5.5):	1952.48
ACD/LogD (pH 7.4):	3.52
ACD/BCF (pH 7.4):	277.58
ACD/KOC (pH 7.4):	1952.48
Polar Surface Area:	26 Å²
Polarizability:	21.6±0.5 10^-24cm³
Surface Tension:	28.1±3.0 dyne/cm
Molar Volume:	202.3±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) = 3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 100-103 @ 10 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 28.25
 log Kow used: 3.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 79.028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.38E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.698E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.84 (KowWin est)
 Log Kaw used: -1.012 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.852
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6510
 Biowin2 (Non-Linear Model) : 0.9414
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7061
 Biowin6 (MITI Non-Linear Model): 0.7577
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1929
 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): 24.5 Pa (0.184 mm Hg)
 Log Koa (Koawin est ): 4.852
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-007 
 Octanol/air (Koa) model: 1.75E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-006 
 Mackay model : 9.78E-006 
 Octanol/air (Koa) model: 1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 116.2011 E-12 cm3/molecule-sec
 Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.105 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.222 Min
 Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 335
 Log Koc: 2.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.656E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.418 days 
 Kb Half-Life at pH 7: 14.183 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.256 (BCF = 180.4)
 log Kow used: 3.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.00238 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.71 hours
 Half-Life from Model Lake : 131.9 hours (5.494 days)

 Removal In Wastewater Treatment:
 Total removal: 57.82 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 18.50 percent
 Total to Air: 39.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0597 0.494 1000 
 Water 11.5 900 1000 
 Soil 86.6 1.8e+003 1000 
 Sediment 1.86 8.1e+003 0 
 Persistence Time: 724 hr

Click to predict properties on the Chemicalize site

UNII:3V67WH3R5N C11H18O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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