Home Page Flashcards 2-Methylcyclopentanone C6H10O structure - Flashcards

2-Methylcyclopentanone C6H10O structure – Flashcards

Flashcard maker : Noel Macdonald

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Gravity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₁₀O
Average mass	98.143 Da
Density	0.9±0.1 g/cm³
Boiling Point	141.6±8.0 °C at 760 mmHg
Flash Point	26.1±0.0 °C
Molar Refractivity	27.9±0.3 cm³
Polarizability	11.1±0.5 10^-24cm³
Surface Tension	28.8±3.0 dyne/cm
Molar Volume	105.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -75 °C Jean-Claude Bradley Open Melting Point Dataset 18642
- Experimental Boiling Point:
  
  139 °C Matrix Scientific
  
  139 °C Matrix Scientific 024596
- Experimental Gravity:
  
  0.917 g/mL Matrix Scientific 024596
Miscellaneous
- Safety:
  
  FLAMMABLE Matrix Scientific 024596

Gas Chromatography

Retention Index (Kovats):

832 (estimated with error: 57) NIST Spectra mainlib_114799, replib_162847, replib_236304, replib_19707

Retention Index (Lee):

139.85 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 1120725; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri

Retention Index (Normal Alkane):

842.8 (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(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 1120725; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri

846 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 1120725; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 1120725; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri

844.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>5C/min =>140C =>15C/min =>250C; CAS no: 1120725; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Thierry, A.; Maillard, M.-B.; Herve, C.; Richoux, R.; Lortal, S., Varied volatile compounds are produced by Propionibacterium freudenreichii in Emmental cheese, Food Chem., 87, 2004, 439-446.) NIST Spectra nist ri

840 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 1120725; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

848 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 1120725; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273., Program type: Ramp; Column cl… (show more) ass: Semi-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: 160 C; Start time: 5 min; CAS no: 1120725; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri

847 (Program type: Ramp; Column cl… (show more) ass: Semi-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: 160 C; Start time: 5 min; CAS no: 1120725; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri

1177 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 1120725; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1120725; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri

1180 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 1120725; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri

1167 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; End time: 25 min; Start time: 1 min; CAS no: 1120725; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Pollak, F.C.; Berger, R.G., Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60, Appl. Environ. Microbiol., 62(4), 1996, 1295-1299.) NIST Spectra nist ri

1192 (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: 1120725; 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

1174 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1120725; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri

Retention Index (Linear):

847 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 1120725; Active phase: CP-Sil 8CB-MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hierro, E.; de la Hoz, L.; Ordonez, J.A., Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species, Food Chem., 85, 2004, 649-657.) NIST Spectra nist ri

842.9 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 1120725; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

846 (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: 1120725; 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

859 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 1120725; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri

836 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 1120725; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5′-imp and cysteine, J. Braz. Chem. Soc., 9(3), 1998, 261-271.) 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:	141.6±8.0 °C at 760 mmHg
Vapour Pressure:	5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization:	37.9±3.0 kJ/mol
Flash Point:	26.1±0.0 °C
Index of Refraction:	1.443
Molar Refractivity:	27.9±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.69
ACD/LogD (pH 5.5):	0.91
ACD/BCF (pH 5.5):	2.88
ACD/KOC (pH 5.5):	74.11
ACD/LogD (pH 7.4):	0.91
ACD/BCF (pH 7.4):	2.88
ACD/KOC (pH 7.4):	74.11
Polar Surface Area:	17 Å²
Polarizability:	11.1±0.5 10^-24cm³
Surface Tension:	28.8±3.0 dyne/cm
Molar Volume:	105.2±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) = 1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 146.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.14 (Mean VP of Antoine & Grain methods)
 MP (exp database): -75 deg C
 BP (exp database): 139.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.495e+004
 log Kow used: 1.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.11E-005 atm-m3/mole
 Group Method: 1.99E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.032E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (KowWin est)
 Log Kaw used: -2.680 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7077
 Biowin2 (Non-Linear Model) : 0.7617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
 Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6099
 Biowin6 (MITI Non-Linear Model): 0.7550
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0440
 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): 1E+003 Pa (7.52 mm Hg)
 Log Koa (Koawin est ): 3.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.99E-009 
 Octanol/air (Koa) model: 1.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.08E-007 
 Mackay model : 2.39E-007 
 Octanol/air (Koa) model: 1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.9621 E-12 cm3/molecule-sec
 Half-Life = 1.343 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.120 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.74E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.58
 Log Koc: 1.133 

 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 = 0.110 (BCF = 1.289)
 log Kow used: 1.05 (estimated)

 Volatilization from Water:
 Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 30.16 hours (1.257 days)
 Half-Life from Model Lake : 412.1 hours (17.17 days)

 Removal In Wastewater Treatment:
 Total removal: 2.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 1.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.88 32.2 1000 
 Water 43 360 1000 
 Soil 53 720 1000 
 Sediment 0.087 3.24e+003 0 
 Persistence Time: 334 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

2-Methylcyclopentanone C6H10O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Gravity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards