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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Normal alkane RI, polar column, custom temperature program
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | Supelko CO Wax | Carbowax 20M | DB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 30. | ||
| Carrier gas | Helium | ||||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Program | not specified | 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min) | not specified | 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) | 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) |
| I | 1445. | 1484. | 1454. | 1460. | 1468. |
| Reference | Parker, Tsormpatsidis, et al., 2010 | Vekiari, Orepoulou, et al., 2010 | Vinogradov, 2004 | Mayorga, Knapp, et al., 2001 | Mayorga, Knapp, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | Carbowax 20M | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
| Column length (m) | 50. | 50. |
| Carrier gas | N2 | Hydrogen |
| Substrate | ||
| Column diameter (mm) | 0.2 | 0.32 |
| Phase thickness (μm) | 0.2 | |
| Program | 60C => 2C/min => 150C => 4C/min => 220C | not specified |
| I | 1475. | 1460. |
| Reference | Teai, Claude-Lafontaine, et al., 2001 | Waggott and Davies, 1984 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
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, Normal alkane RI, polar column, custom temperature program, References
- 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.