Butanoic acid, 3-hydroxy-, methyl ester
- Formula: C5H10O3
- Molecular weight: 118.1311
- IUPAC Standard InChI: InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3
- IUPAC Standard InChIKey: LDLDJEAVRNAEBW-UHFFFAOYSA-N
- CAS Registry Number: 1487-49-6
- 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. - Stereoisomers:
- Other names: Butyric acid, 3-hydroxy-, methyl ester; Methyl 3-hydroxybutanoate; Methyl β-hydroxybutyrate; Methyl 3-hydroxybutyrate; CH3CH(OH)CH2C(O)OCH3; β-Hydroxybutyric acid, methyl ester; (.+/-.)-3-Hydroxybuytyric acid, methyl ester
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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 | Chemical Concepts |
| NIST MS number | 197395 |
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-1 | 864. | Osorio, Alarcon, et al., 2006 | 25. m/0.2 mm/0.33 μm, 4. K/min; Tstart: 50. C; Tend: 300. C |
| Capillary | HP-5MS | 858. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | CP Sil 5 CB | 820. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
| Capillary | HP-5MS | 859. | Kim T.H., Kim T.H., et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 882.5 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax | 1475. | Lee, Lee, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 230. C @ 20. min |
| Capillary | DB-Wax | 1461. | Osorio, Alarcon, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
| Capillary | AT-Wax | 1465. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | DB-Wax | 1478. | Kim T.H., Kim T.H., et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 20. min |
| Capillary | DB-Wax | 1475. | Umano, Hagi, et al., 1992 | He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C |
| Capillary | DB-Wax | 1460. | Suárez, Duque, et al., 1991 | 30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C |
| Capillary | DB-Wax | 1460. | Suárez, Duque, et al., 1991 | 30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C |
| Capillary | DB-Wax | 1459. | Suárez, Duque, et al., 1991 | 30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C |
| Capillary | DB-Wax | 1460. | Suárez, Duque, et al., 1991 | 30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 826. | Teai, Claude-Lafontaine, et al., 2001 | 50. m/0.32 mm/0.52 μm, N2; Program: 40C => 2C/min => 130C => 4C/min => 250C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1454. | Weckerle, Bastl-Borrmann, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 220. C |
| Capillary | DB-Wax | 1466. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1467. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1445. | Parker, Tsormpatsidis, et al., 2010 | Program: not specified |
| Capillary | Supelko CO Wax | 1484. | Vekiari, Orepoulou, et al., 2010 | 60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min) |
| Capillary | Carbowax 20M | 1454. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-Wax | 1460. | Mayorga, Knapp, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) |
| Capillary | DB-Wax | 1468. | Mayorga, Knapp, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) |
| Capillary | Carbowax 20M | 1475. | Teai, Claude-Lafontaine, et al., 2001 | 50. m/0.2 mm/0.2 μm, N2; Program: 60C => 2C/min => 150C => 4C/min => 220C |
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1460. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; 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.
Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [all data]
Kim T.H., Kim T.H., et al., 2002
Kim T.H.; Kim T.H.; Shin J.H.; Yu E.J.; Kim Y.S.; Lee H.J.,
Characteristics of aroma-active compounds in the pectin-elicited suspension culture of Zanthoxylum piperitum (prickly ash),
Biotechnology Letters, 2002, 24, 7, 551-556, https://doi.org/10.1023/A:1014812508441
. [all data]
Tret'yakov, 2007
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]
Lee, Lee, et al., 2006
Lee, S.-J.; Lee, J.-E.; Kim, H.-W.; Kim, S.-S.; Koh, K.-H.,
Development of Korean red wines using Vitis labrusca varieties: instrumental and sensory characterization,
Food Chem., 2006, 94, 3, 385-393, https://doi.org/10.1016/j.foodchem.2004.11.035
. [all data]
Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.),
J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014
. [all data]
Suárez, Duque, et al., 1991
Suárez, M.; Duque, C.; Wintoch, H.; Schreier, P.,
Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.),
J. Agric. Food Chem., 1991, 39, 9, 1643-1645, https://doi.org/10.1021/jf00009a022
. [all data]
Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F.,
Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia,
J. Essent. Oil Res., 2001, 13, 5, 314-318, https://doi.org/10.1080/10412905.2001.9712222
. [all data]
Weckerle, Bastl-Borrmann, et al., 2001
Weckerle, B.; Bastl-Borrmann, R.; Richling, E.; Hör, K.; Ruff, C.; Schreier, P.,
Cactus pear (Opuntia ficus indica) flavour constituents - chiral evaluation (MDGC-MS) and isotope ratio (HRGC-IRMS) analysis,
Flavour Fragr. J., 2001, 16, 5, 360-363, https://doi.org/10.1002/ffj.1012
. [all data]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Parker, Tsormpatsidis, et al., 2010
Parker, J.K.; Tsormpatsidis, E.; Elmore, J.S.; Wagstaffe, A.; Mottram, D.S.,
Solid-phase extraction as a routine method for comparing key aroma compounds in fruits
in Expression of Multidisciplinary Flavour Science, Blank, I.; Wust, M.; Yeretzian C., ed(s)., Zurcher Hochschule fur Angewandte Wissenschaften, Wadenswil, Switzerland, 2010, 521-524. [all data]
Vekiari, Orepoulou, et al., 2010
Vekiari, S.A.; Orepoulou, V.; Kourkoutas, Y.; Kamoun, N.; Msallem, M.; Psimouli, V.; Arapoglou, D.,
Characterization and seasonal variations of the quality of virgin olive oil of the Thoumbolia and Koroneiki varieties from Southern Greece,
Grasas y Aceites, 2010, 61, 3, 221-231, https://doi.org/10.3989/gya.108709
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Mayorga, Knapp, et al., 2001
Mayorga, H.; Knapp, H.; Winterhalter, P.; Duque, C.,
Glycosidically bound flavor compounds of cape gooseberry (Physalis peruviana L.),
J. Agric. Food Chem., 2001, 49, 4, 1904-1908, https://doi.org/10.1021/jf0011743
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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