Ethanone, 1-(2-pyridinyl)-
- Formula: C7H7NO
- Molecular weight: 121.1366
- IUPAC Standard InChIKey: AJKVQEKCUACUMD-UHFFFAOYSA-N
- CAS Registry Number: 1122-62-9
- 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: Ketone, methyl 2-pyridyl; Methyl 2-pyridyl ketone; 2-Acetylpyridine; 2-Pyridyl methyl ketone; 2-Acetopyridine; Acetyl pyridine; 1-(2-pyridinyl)ethanone; 2-AcetyIpyridine
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Phase change data
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 461.7 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 465.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 465. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 14.5 ± 0.07 | kcal/mol | C | Freitas, Oliveira, et al., 2007 | AC |
Gas phase ion energetics data
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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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.9 | PE | Modelli and Distefano, 1981 | LLK |
9.35 | PE | Modelli and Distefano, 1981 | Vertical value; LLK |
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)
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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
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-NW-5640 |
NIST MS number | 231429 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), NIST Subscription Links, 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 110. | 999. | Terenina, Zhuravieva, et al., 1997 | 50. m/0.3 mm/0.4 μm, He |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 150. | 1608. | Terenina, Zhuravieva, et al., 1997 | 50. m/0.3 mm/0.4 μm, He |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1618. | N/A | He, 70. C @ 25. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 170. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BPX-5 | 1057. | Ames, Guy, et al., 2001 | 50. m/0.32 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min |
Capillary | DB-1 | 1001. | Kim, 2001 | 60. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 220. C |
Capillary | HP-1 | 1026. | Oh, Hartman, et al., 1992 | 50. m/0.32 mm/1.05 μm, He, 2. K/min, 260. C @ 10. min; Tstart: 40. C |
Capillary | DB-1 | 1026. | Izzo and Ho, 1991 | 50. m/0.32 mm/1.05 μm, He, 2. K/min, 260. C @ 40. min; Tstart: 40. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BPX-5 | 1050. | Bredie, Mottram, et al., 1998 | 50. m/0.32 mm/0.5 μm, He; Program: OC (5min) => 60C/min => 60C(5min) => 4C/min => 250C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1608. | Chung, Yung, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | Supelcowax-10 | 1608. | Chung, Yung, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | DB-Wax | 1590. | Kim, 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min |
Capillary | DB-Wax | 1586. | Lee, Suriyaphan, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 200. C |
Capillary | PEG-20M | 1603. | Shimoda, Nakada, et al., 1997 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | DB-Wax | 1603. | Shimoda, Shiratsuchi, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | CP-WAX 57CB | 1597. | Salter L.J., Mottram D.S., et al., 1988 | 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1602. | Hallier, Prost, et al., 2005 | 30. m/0.32 mm/0.5 μm, He; Program: 40C(5min) => 10C/min => 160C => 15C/min => 230C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1030. | Kim and Chung, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min |
Capillary | Ultra-1 | 998. | Du, Clery, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 280. C @ 20. min; Tstart: 50. C |
Capillary | HP-5 | 1034. | Du, Clery, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 10. K/min, 280. C @ 8.5 min; Tstart: 50. C |
Capillary | SLB-5MS | 1045. | Risticevic, Carasek, et al., 2008 | 10. m/0.18 mm/0.18 μm, Helium, 40. C @ 1.5 min, 10. K/min; Tend: 295. C |
Capillary | HP-5 | 1034.8 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | DB-5MS | 1046. | Lee, Suriyaphan, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min |
Capillary | HP-5 | 1036. | Boylston and Viniyard, 1998 | 50. m/0.32 mm/0.52 μm, 35. C @ 15. min, 2. K/min, 250. C @ 45. min |
Capillary | DB-1 | 1018. | Chen and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 3. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | OV-101 | 1005. | Roberts and Acree, 1994 | 12. m/0.32 mm/0.52 μm, 35. C @ 3. min, 4. K/min; Tend: 225. C |
Capillary | OV-101 | 1014. | Egolf and Jurs, 1993 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Capillary | DB-1 | 991. | Ishihara, Tsuneya, et al., 1992 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min; Tend: 240. C |
Capillary | DB-1 | 993. | Ishihara, Tsuneya, et al., 1992 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min; Tend: 240. C |
Capillary | DB-1 | 998. | Flath, Matsumoto, et al., 1989 | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 998. | Flath, Matsumoto, et al., 1989 | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | Methyl Silicone | 1010. | Lorenz, Stern, et al., 1983 | 4. K/min, 200. C @ 15. min; Column length: 25. m; Column diameter: 0.2 mm; Tstart: 50. C |
Capillary | Methyl Silicone | 1011. | Lorenz, Stern, et al., 1983 | 4. K/min, 200. C @ 15. min; Column length: 25. m; Column diameter: 0.2 mm; Tstart: 50. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SLB-5MS | 1032. | Risticevic, Carasek, et al., 2008 | 10. m/0.18 mm/0.18 μm, Helium; Program: not specified |
Capillary | SE-54 | 1031. | Lasekan, Buettner, et al., 2007 | 30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min => 230C(10min) |
Capillary | SE-30 | 1014. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 1587. | Du, Clery, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 10. K/min, 250. C @ 6. min; Tstart: 50. C |
Capillary | HP-FFAP | 1615. | Qian and Reineccius, 2002 | 25. m/0.32 mm/0.52 μm, 60. C @ 1. min, 5. K/min, 240. C @ 5. min |
Capillary | DB-Wax | 1597. | Buttery and Ling, 1998 | 30. C @ 4. min, 2. K/min, 170. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm |
Capillary | PEG-20M | 1599. | Kubota, Matsujage, et al., 1996 | 50. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 60. C; Tend: 180. C |
Capillary | Carbowax 20M | 1600. | Egolf and Jurs, 1993 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Capillary | DB-Wax | 1567. | Hatsuko, Kazuko, et al., 1992 | He, 60. C @ 10. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 240. C |
Capillary | Carbowax 20M | 1580. | Vernin, Metzger, et al., 1992 | He, 3. K/min; Column length: 50. m; Column diameter: 0.33 mm; Tstart: 60. C; Tend: 200. C |
Capillary | DB-Wax | 1587. | Wong and Bernhard, 1988 | He, 70. C @ 8. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 160. C |
Packed | Carbowax | 1590. | Schieberle and Grosch, 1983 | He, Chromosorb G AW DMCS, 4. K/min; Column length: 3. m; Tstart: 60. C; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-FFAP | 1552. | Lasekan, Buettner, et al., 2007 | 30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min) |
Capillary | HP-Innowax | 1618. | Viegas and Bassoli, 2007 | 60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min) |
Capillary | HP-Innowax | 1599. | Viegas and Bassoli, 2007 | 60. m/0.32 mm/0.25 μm, Helium; Program: not specified |
Capillary | Carbowax 20M | 1600. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1560. | Hatsuko, Kazuko, et al., 1992 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | Carbowax | 1585. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1585. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1586. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1587. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1588. | Baltes and Bochmann, 1987 | Program: not specified |
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Schieberle and Grosch, 1983
Schieberle, P.; Grosch, W.,
Identifizierung von Aromastoffen aus der Kruste von Roggenbrot,
Z. Lebensm. Unters. Forsch., 1983, 177, 3, 173-180, https://doi.org/10.1007/BF01146791
. [all data]
Viegas and Bassoli, 2007
Viegas, M.C.; Bassoli, D.G.,
Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax,
Quim. Nova, 2007, 30, 8, 2031-2034, https://doi.org/10.1590/S0100-40422007000800040
. [all data]
Baltes and Bochmann, 1987
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., 1987, 185, 1, 5-9, https://doi.org/10.1007/BF01083331
. [all data]
Notes
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Tboil Boiling point ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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