Pentanoic acid, 4-oxo-, methyl ester
- Formula: C6H10O3
- Molecular weight: 130.1418
- IUPAC Standard InChI: InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
- IUPAC Standard InChIKey: UAGJVSRUFNSIHR-UHFFFAOYSA-N
- CAS Registry Number: 624-45-3
- 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: Levulinic acid, methyl ester; Methyl levulinate; Methyl levulate; Methyl ester of 4-Oxopentanoic acid; 4-Oxo-pentanoic acid methyl ester; 4-Oxo-pentanoic acid methyl ester (methyl levulinate); methyl 4-oxovalerate
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Mass spectrum (electron ionization)
Go To: Top, 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
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| 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-4264 |
| NIST MS number | 230643 |
Gas Chromatography
Go To: Top, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 981. | Dallüge, van Stee, et al., 2002 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | BPX-5 | 1002. | Aaslyng, Elmore, et al., 1998 | 50. m/0.32 mm/0.50 μm, He, 4. K/min; Tstart: 40. C; Tend: 280. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 946. | 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 | 948. | Flath, Matsumoto, et al., 1989 | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 956. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1560. | Buttery, Ling, et al., 1983 | 50. C @ 30. min, 1. K/min, 170. C @ 60. min; Column length: 150. m; Column diameter: 0.64 mm |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1534. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, 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.
Dallüge, van Stee, et al., 2002
Dallüge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th.,
Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke,
J. Chromatogr. A, 2002, 974, 1-2, 169-184, https://doi.org/10.1016/S0021-9673(02)01384-5
. [all data]
Aaslyng, Elmore, et al., 1998
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., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816
. [all data]
Flath, Matsumoto, et al., 1989
Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R.,
Effect of pH on the volatiles of hydrolyzed protein insect baits,
J. Agric. Food Chem., 1989, 37, 3, 814-819, https://doi.org/10.1021/jf00087a053
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Buttery, Ling, et al., 1983
Buttery, R.G.; Ling, L.C.; Teranishi, R.; Mon, T.R.,
Insect attractants: volatiles of hydrolizyed protein insect baits,
J. Agric. Food Chem., 1983, 31, 4, 689-692, https://doi.org/10.1021/jf00118a003
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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