Ethanone, 1-(3-thienyl)-
- Formula: C6H6OS
- Molecular weight: 126.176
- IUPAC Standard InChIKey: RNIDWJDZNNVFDY-UHFFFAOYSA-N
- CAS Registry Number: 1468-83-3
- 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 3-thienyl; 3-Acetylthiophene; Methyl 3-thienyl ketone
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Phase change data
Go To: Top, Gas phase ion energetics data, 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 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 |
---|---|---|---|---|---|
Tfus | 334. to 335. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
482.2 | 0.984 | Weast and Grasselli, 1989 | BS |
351. to 352. | 0.007 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.52 | 333.6 | Temprado, Roux, et al., 2006 | AC |
Gas phase ion energetics data
Go To: Top, Phase change data, 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.32 ± 0.05 | EI | Linda, Marino, et al., 1971 | LLK |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, 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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
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-8675 |
NIST MS number | 236670 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SPB-1 | 100. | 1053. | Misharina, Beletsky, et al., 1994 | 60. m/0.32 mm/0.25 μm |
Capillary | SE-30 | 100. | 1050. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He |
Capillary | OV-101 | 100. | 1052. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 40M | 100. | 1728. | Golovnya, Misharina, et al., 1992 | 50. m/0.32 mm/0.25 μm, He |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1044. | Rochat S., de Saint Laumer J.Y., et al., 2007 | 20. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min |
Capillary | DB-1 | 1045. | Rochat S., de Saint Laumer J.Y., et al., 2007 | 20. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min |
Capillary | SPB-1 | 1048. | Misharina, Beletsky, et al., 1994 | 60. m/0.32 mm/0.25 μm, 8. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | OV-101 | 1052. | Misharina, Golovnya, et al., 1993 | 50. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | OV-101 | 1049. | Golovnya, Misharina, et al., 1992 | 60. m/0.25 mm/0.50 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | DB-1 | 1055. | Zhang and Ho, 1991 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Capillary | DB-1 | 1061. | Zhang and Ho, 1991, 2 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 40M | 1731. | Golovnya, Misharina, et al., 1992 | 50. m/0.32 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | CP-WAX 57CB | 1771. | Whitfield, Mottram, et al., 1988 | He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | CP-WAX 57CB | 1772. | Whitfield, Mottram, et al., 1988 | He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | Apiezon M | 1088. | Golovnya, Misharina, et al., 1983 | N2, Chromosorb W AW/DMCS; Column length: 5.6 m; Program: 60C(7min), 100C(7min), 150C isothermal |
References
Go To: Top, Phase change data, Gas phase ion energetics data, 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.
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]
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]
Temprado, Roux, et al., 2006
Temprado, Manuel; Roux, Maria Victoria; Jiménez, Pilar; Guzmán-Mejía, Ramón; Juaristi, Eusebio,
Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives,
Thermochimica Acta, 2006, 441, 1, 20-26, https://doi.org/10.1016/j.tca.2005.11.024
. [all data]
Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S.,
A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization,
J. Chem. Soc. B, 1971, 1585. [all data]
Misharina, Beletsky, et al., 1994
Misharina, T.A.; Beletsky, I.V.; Golovnya, R.V.,
Chromatographic and IR characteristics of methyl-, formyl-, and acetyl-substituted furans and thiophenes,
Russ. Chem. Bull. (Engl. Transl.), 1994, 43, 1, 64-69, https://doi.org/10.1007/BF00699137
. [all data]
Golovnya, Misharina, et al., 1992
Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V.,
Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC,
Chromatographia, 1992, 34, 9/10, 497-501, https://doi.org/10.1007/BF02290243
. [all data]
Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A.,
Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography,
J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039
. [all data]
Misharina, Golovnya, et al., 1993
Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V.,
Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography,
Russ. Chem. Bull. (Engl. Transl.), 1993, 42, 7, 1167-1170, https://doi.org/10.1007/BF00701998
. [all data]
Zhang and Ho, 1991
Zhang, Y.; Ho, C.-T.,
Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione,
J. Agric. Food Chem., 1991, 39, 6, 1145-1148, https://doi.org/10.1021/jf00006a031
. [all data]
Zhang and Ho, 1991, 2
Zhang, Y.; Ho, C.-T.,
Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione,
J. Agric. Food Chem., 1991, 39, 4, 760-763, https://doi.org/10.1021/jf00004a029
. [all data]
Whitfield, Mottram, et al., 1988
Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J.,
Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose,
J. Sci. Food Agric., 1988, 42, 3, 261-272, https://doi.org/10.1002/jsfa.2740420309
. [all data]
Golovnya, Misharina, et al., 1983
Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A.,
Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma,
Nahrung, 1983, 27, 3, 237-249, https://doi.org/10.1002/food.19830270314
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔfusH Enthalpy of fusion - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.