Home Page Flashcards UNII:BQA0W5LG7K C5H10O2 structure - Flashcards

UNII:BQA0W5LG7K C5H10O2 structure – Flashcards

Flashcard maker : Darren Farr

Contents

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

Molecular Formula	C₅H₁₀O₂
Average mass	102.132 Da
Density	1.0±0.1 g/cm³
Boiling Point	147.5±0.0 °C at 760 mmHg
Flash Point	53.8±11.0 °C
Molar Refractivity	26.7±0.3 cm³
Polarizability	10.6±0.5 10^-24cm³
Surface Tension	31.0±3.0 dyne/cm
Molar Volume	106.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

105-107 °C / 50 mm Hg (202.3988-204.866 °C / 760 mmHg)
Food and Agriculture Organization of the United Nations 3-Hydroxypentan-2-one

35 °C / 77 mmHg (103.2852 °C / 760 mmHg)
FooDB FDB020378

Experimental Refraction Index:

1.436-1.44 Food and Agriculture Organization of the United Nations 3-Hydroxypentan-2-one

20 FooDB FDB020378

Gas Chromatography

Retention Index (Kovats):

1345 (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: 3142663; 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):

768 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (2 min) ^ 1 0C/min -> 90 0C ^ 3 0C/min -> 220 0C; CAS no: 3142663; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Borse, B.B.; Rao, L.J.M.; Ramalaksmi, K.; Raghavan, B., Chemical composition of volatiles from coconut sap (neera) end effect of processing, Food Chem., 101, 2007, 877-880.) NIST Spectra nist ri

783 (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 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 3142663; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 43, 1995, 1641-1646.) NIST Spectra nist ri

806 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 3142663; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri

1349 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 3142663; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100.) NIST Spectra nist ri

1355 (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: 40 C; End T: 230 C; Start time: 8 min; CAS no: 3142663; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ishikawa, M.; Ito, O.; Ishizaki, S.; Kurobayashi, Y.; Fujita, A., Solid-phase aroma concentrate extraction (SPACE ): a new headspace technique for more sensitive analysis of volatiles, Flavour Fragr. J., 19, 2004, 183-187.) NIST Spectra nist ri

1338 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 3142663; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

1366 (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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 3142663; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri

1327 (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: 40 C; End T: 200 C; CAS no: 3142663; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri

1340 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 3142663; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri

1330 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 200 C; CAS no: 3142663; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Boniface, C.; Murello, M.-H.; Siouffi, A.; Larice, J.-L.; Parkanyi, C., Kinetics and thermal degradation of the fructose-methionine Amadori intermediates. GC-MS/SPECMA data bank identification of volatile aroma compounds, Carbohyd. Res., 230, 1992, 15-29.) NIST Spectra nist ri

Retention Index (Linear):

815 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 3142663; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri

838 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C(2min) => 4C/min => 280C; CAS no: 3142663; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 47, 1999, 1619-1625.) NIST Spectra nist ri

1338 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 3142663; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 3142663; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E., Potent aroma compounds of two red wine vinegars, J. Agric. Food Chem., 48, 2000, 70-77.) NIST Spectra nist ri

1344 (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: 220 C; End time: 5 min; Start time: 5 min; CAS no: 3142663; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kurniadi, T.; Rhlid, R.B.; Fay, L.-B.; Juillerat, M.-A.; Berger, R.G., Chemoenzymatic synthesis of aroma active 5,6-dihydro- and tetrahydropyrazines from aliphatic acyloins produced by Baker’s yeast, J. Agric. Food Chem., 51, 2003, 3103-3107.) NIST Spectra nist ri

1368 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(8min) =; 4C/min =;60C =;6C/min =; 160C =; 20C/min =;200C(1min); CAS no: 3142663; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E., Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey, Food Chem., 72, 2001, 511-520.) 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:	147.5±0.0 °C at 760 mmHg
Vapour Pressure:	1.7±0.5 mmHg at 25°C
Enthalpy of Vaporization:	44.8±6.0 kJ/mol
Flash Point:	53.8±11.0 °C
Index of Refraction:	1.418
Molar Refractivity:	26.7±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	0.10
ACD/LogD (pH 5.5):	0.14
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	28.52
ACD/LogD (pH 7.4):	0.14
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	28.52
Polar Surface Area:	37 Å²
Polarizability:	10.6±0.5 10^-24cm³
Surface Tension:	31.0±3.0 dyne/cm
Molar Volume:	106.1±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) = 0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.782 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.907e+005
 log Kow used: 0.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.615E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.13 (KowWin est)
 Log Kaw used: -3.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.385
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8645
 Biowin2 (Non-Linear Model) : 0.9023
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1110 (weeks )
 Biowin4 (Primary Survey Model) : 3.8076 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6867
 Biowin6 (MITI Non-Linear Model): 0.8561
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2780
 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): 93.1 Pa (0.698 mm Hg)
 Log Koa (Koawin est ): 3.385
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.22E-008 
 Octanol/air (Koa) model: 5.96E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.16E-006 
 Mackay model : 2.58E-006 
 Octanol/air (Koa) model: 4.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.3157 E-12 cm3/molecule-sec
 Half-Life = 1.037 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.442 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.13 (estimated)

 Volatilization from Water:
 Henry LC: 1.36E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 44.54 hours (1.856 days)
 Half-Life from Model Lake : 570.6 hours (23.78 days)

 Removal In Wastewater Treatment:
 Total removal: 2.59 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.27 24.9 1000 
 Water 47.1 360 1000 
 Soil 49.5 720 1000 
 Sediment 0.0873 3.24e+003 0 
 Persistence Time: 323 hr

Click to predict properties on the Chemicalize site

UNII:BQA0W5LG7K C5H10O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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