Home Page Flashcards 1-Methyl-1-cyclopenten-3-one C6H8O structure - Flashcards

1-Methyl-1-cyclopenten-3-one C6H8O structure – Flashcards

Flashcard maker : Sara Edwards

Contents

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

Molecular Formula	C₆H₈O
Average mass	96.127 Da
Density	1.0±0.1 g/cm³
Boiling Point	157.5±10.0 °C at 760 mmHg
Flash Point	53.1±9.8 °C
Molar Refractivity	27.5±0.3 cm³
Polarizability	10.9±0.5 10^-24cm³
Surface Tension	32.1±3.0 dyne/cm
Molar Volume	96.5±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

2 °C Alfa Aesar

2 °C Jean-Claude Bradley Open Melting Point Dataset 4076

2 °C Alfa Aesar A13993

3 °C SynQuest 2417-1-07

3-5 °C Oakwood
[078668]

3-5 °C LabNetwork LN00174365

Experimental Boiling Point:

72-74 deg C / 15 mm (200.2845-202.9591 °C / 760 mmHg)
Alfa Aesar

74 °C / 15 mm Hg (202.9591 °C / 760 mmHg)
Food and Agriculture Organization of the United Nations 3-Methylcyclopent-2-en-1-one

72-74 °C / 15 mm (200.2845-202.9591 °C / 760 mmHg)
Alfa Aesar A13993

185-186 °C SynQuest 2417-1-07

74 °C / 15 mm (202.9591 °C / 760 mmHg)
Oakwood
[078668]

436.9 °C Biosynth J-640361

74 °C / 15 mm (202.9591 °C / 760 mmHg)
LabNetwork LN00174365

10 °C / 55.5 mmHg (82.1198 °C / 760 mmHg)
FooDB FDB008156

Experimental Flash Point:

65 °C Alfa Aesar

65 °C Alfa Aesar

65 °F (18.3333 °C)
Alfa Aesar A13993

65 °C SynQuest 2417-1-07

65 °C Oakwood
[078668]

65 °C LabNetwork LN00174365
Experimental Gravity:

20 g/mL Merck Millipore 5107

20 g/l Merck Millipore 5107, 818493

0.98 g/mL Alfa Aesar A13993

0.98 g/mL SynQuest 2417-1-07

0.971 g/mL Oakwood
[078668]

218 g/mL Biosynth J-640361
Experimental Refraction Index:

1.488 Alfa Aesar A13993

1.485-1.491 Food and Agriculture Organization of the United Nations 3-Methylcyclopent-2-en-1-one

25 FooDB FDB008156

Miscellaneous

Appearance:

Pale straw-coloured liquid; warm-spicy, sweet-floral and diffusive yet quite tenaceous odour Food and Agriculture Organization of the United Nations 3-Methylcyclopent-2-en-1-one

Yellow liquid Novochemy
[NC-30632]

Safety:

20/21/36/37/39 Novochemy
[NC-30632]

36/37/38 Novochemy
[NC-30632]

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13993

GHS02; GHS07; GHS09 Novochemy
[NC-30632]

H332; H403 Novochemy
[NC-30632]

IRRITANT Matrix Scientific 075160

Irritant/Keep Cold SynQuest 2417-1-07

P305+P351+P338; P376; P270 Novochemy
[NC-30632]

R52/53 Novochemy
[NC-30632]

Warning Novochemy
[NC-30632]

WARNING: Irritates lungs, eyes, skin Alfa Aesar A13993

Gas Chromatography

Retention Index (Kovats):

843 (estimated with error: 57) NIST Spectra mainlib_233405, replib_162639

923 (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: 30 C; End T: 220 C; Start time: 4 min; CAS no: 2758181; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

Retention Index (Lee):

154.17 (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: 2758181; 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):

920 (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: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 2758181; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

923 (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: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 2758181; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

935 (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: 40 C; End T: 280 C; End time: 40 min; Start time: 2 min; CAS no: 2758181; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 45, 1997, 233-236.) NIST Spectra nist ri

960.9 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 2758181; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

957.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 2758181; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

971.6 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 2758181; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri

976 (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: 2758181; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Aguirrezabal, M.; Dominguez, C.; Zumalacarregui, J.M., Volatile compounds in Spanish paprika, J. Food Comp. Anal., 10, 1997, 225-232.) NIST Spectra nist ri

973 (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: 2758181; 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.) NIST Spectra nist ri

975 (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: 2758181; 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.) NIST Spectra nist ri

1507 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 2758181; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of “ecological” post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri

1500 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 2758181; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1506 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 2758181; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1513 (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: 230 C; Start time: 4 min; CAS no: 2758181; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri

1485.2 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 2758181; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) NIST Spectra nist ri

Retention Index (Linear):

973 (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: 2758181; 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

1498 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 2758181; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168.) NIST Spectra nist ri

1513 (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: 230 C; End time: 30 min; Start time: 4 min; CAS no: 2758181; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

1501 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 2758181; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) 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:	157.5±10.0 °C at 760 mmHg
Vapour Pressure:	2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization:	39.4±3.0 kJ/mol
Flash Point:	53.1±9.8 °C
Index of Refraction:	1.482
Molar Refractivity:	27.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.54
ACD/LogD (pH 5.5):	0.90
ACD/BCF (pH 5.5):	2.85
ACD/KOC (pH 5.5):	73.57
ACD/LogD (pH 7.4):	0.90
ACD/BCF (pH 7.4):	2.85
ACD/KOC (pH 7.4):	73.57
Polar Surface Area:	17 Å²
Polarizability:	10.9±0.5 10^-24cm³
Surface Tension:	32.1±3.0 dyne/cm
Molar Volume:	96.5±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) = 1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.68 (Mean VP of Antoine & Grain methods)
 BP (exp database): 157.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.015e+004
 log Kow used: 1.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4268.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.83E-005 atm-m3/mole
 Group Method: 2.74E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.586E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.26 (KowWin est)
 Log Kaw used: -2.937 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.197
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7086
 Biowin2 (Non-Linear Model) : 0.7669
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9643 (weeks )
 Biowin4 (Primary Survey Model) : 3.6868 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5899
 Biowin6 (MITI Non-Linear Model): 0.7512
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0511
 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): 449 Pa (3.37 mm Hg)
 Log Koa (Koawin est ): 4.197
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.68E-009 
 Octanol/air (Koa) model: 3.86E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.41E-007 
 Mackay model : 5.34E-007 
 Octanol/air (Koa) model: 3.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.2287 E-12 cm3/molecule-sec
 Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.580 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 3.88E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.3
 Log Koc: 1.124 

 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 = 0.267 (BCF = 1.849)
 log Kow used: 1.26 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 210.5 hours (8.771 days)
 Half-Life from Model Lake : 2379 hours (99.11 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.243 1.71 1000 
 Water 41.8 360 1000 
 Soil 57.9 720 1000 
 Sediment 0.0896 3.24e+003 0 
 Persistence Time: 359 hr

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1-Methyl-1-cyclopenten-3-one C6H8O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index: