2-Cyclopenten-1-one, 3-methyl-
- Formula: C6H8O
- Molecular weight: 96.1271
- IUPAC Standard InChI: InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
- IUPAC Standard InChIKey: CHCCBPDEADMNCI-UHFFFAOYSA-N
- CAS Registry Number: 2758-18-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1-Methyl-1-cyclopenten-3-one; 3-Methyl-2-cyclopentenone; 3-Methyl-2-cyclopenten-1-one; 3-methylcyclopent-2-enone
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 430.7 | K | N/A | Weast and Grasselli, 1989 |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 347.2 | 0.020 | Aldrich Chemical Company Inc., 1990 |
IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-IW- 687 |
| NIST MS number | 233405 |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 923. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
| Capillary | DB-1 | 923. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Sil 8CB-MS | 973. | Hierro, de la Hoz, et al., 2004 | 60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1498. | Chevance and Farmer, 1999 | 40. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | DB-Wax | 1513. | Shiratsuchi, Shimoda, et al., 1993 | 60. m/0.25 mm/0.25 μm, 50. C @ 4. min, 2. K/min, 230. C @ 30. min |
| Capillary | CP-WAX 57CB | 1501. | Baltes and Mevissen, 1988 | He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 969. | Piyachaiseth, Jirapakkul, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 35. C @ 1. min, 10. K/min, 220. C @ 15. min |
| Capillary | DB-1 | 920. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min |
| Capillary | DB-1 | 923. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min |
| Capillary | DB-1 | 935. | Lu, Yu, et al., 1997 | 60. m/0.32 mm/1. μm, He, 40. C @ 2. min, 2. K/min, 280. C @ 40. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 976. | Mateo, Aguirrezábal, et al., 1997 | 50. m/0.32 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 95C => 10C/min => 270C(10min) |
| Capillary | DB-5 | 973. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
| Capillary | DB-5 | 975. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1513. | Shimoda, Shiratsuchi, et al., 1993 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 2. K/min; Tend: 230. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1507. | Gonzalez-Rios, Suarez-Quiroz, et al., 2007 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0C |
| Capillary | DB-Wax | 1500. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min) |
| Capillary | DB-Wax | 1506. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min) |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 154.17 | Williams and Horne, 1995 | He, 60. C @ 2. min, 5. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tend: 270. C |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R.,
Volatile constituents of used frying oils,
J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m
. [all data]
Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A.,
Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species,
Food Chem., 2004, 85, 4, 649-657, https://doi.org/10.1016/j.foodchem.2003.07.001
. [all data]
Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J.,
Release of volatile odor compounds from full-fat and reduced-fat frankfurters,
J. Agric. Food Chem., 1999, 47, 12, 5161-5168, https://doi.org/10.1021/jf9905166
. [all data]
Shiratsuchi, Shimoda, et al., 1993
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., 1993, 41, 4, 647-652, https://doi.org/10.1021/jf00028a027
. [all data]
Baltes and Mevissen, 1988
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., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341
. [all data]
Piyachaiseth, Jirapakkul, et al., 2011
Piyachaiseth, T.; Jirapakkul, W.; Chaiseri, S.,
Aroma compounds of flash-fried rice,
Kasetsart J. (Nat. Sci.), 2011, 45, 717-729. [all data]
Lee, Lee, et al., 2005
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., 2005, 85, 9, 1580-1586, https://doi.org/10.1002/jsfa.2156
. [all data]
Lu, Yu, et al., 1997
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., 1997, 45, 1, 233-236, https://doi.org/10.1021/jf960609c
. [all data]
Mateo, Aguirrezábal, et al., 1997
Mateo, J.; Aguirrezábal, M.; Domínguez, C.; Zumalacárregui, J.M.,
Volatile compounds in Spanish paprika,
J. Food Comp. Anal., 1997, 10, 3, 225-232, https://doi.org/10.1006/jfca.1997.0535
. [all data]
Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M.,
Volatile compounds in chorizo and their changes during ripening,
Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9
. [all data]
Shimoda, Shiratsuchi, et al., 1993
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., 1993, 41, 6, 946-950, https://doi.org/10.1021/jf00030a021
. [all data]
Gonzalez-Rios, Suarez-Quiroz, et al., 2007
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, 2007, 20, 3-4, 297-307, https://doi.org/10.1016/j.jfca.2006.12.004
. [all data]
Williams and Horne, 1995
Williams, P.T.; Horne, P.A.,
Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass,
J. Anal. Appl. Pyrolysis, 1995, 31, 15-37, https://doi.org/10.1016/0165-2370(94)00814-H
. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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