Butanoic acid, 3-hydroxy-, ethyl ester
- Formula: C6H12O3
- Molecular weight: 132.1577
- IUPAC Standard InChIKey: OMSUIQOIVADKIM-UHFFFAOYSA-N
- CAS Registry Number: 5405-41-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Ethyl β-hydroxybutyrate; Ethyl 3-hydroxybutyrate; CH3CH(OH)CH2C(O)OC2H5; dl-β-Hydroxy-n-butyric acid ethyl ester; Ethyl-dl-β-hydroxy n-butyrate; DL-3-Hydroxy-n-butyrate ethyl ester; Butanoic acid, 3-hydroxy-, ethyl ester, (.+/-.)-; Ethyl DL-3-hydroxybutyrate; Ethyl beta-hydroxybutyrate; Butyric acid, 3-hydroxy-, ethyl ester; Butyric acid, β-hydroxy-, ethyl ester; NSC 42916; NSC 8115; Ethyl 3-hydroxybutanoate; Ethyl-dl-beta-hydroxy n-butyrate
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Normal alkane RI, polar column, temperature ramp
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 | VF-Wax MS | DB-Wax | DB-Wax | HP-Innowax | DB-Wax Etr |
Column length (m) | 60. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | He | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 40. | 40. |
Tend (C) | 220. | 230. | 250. | 200. | 220. |
Heat rate (K/min) | 3. | 4. | 3. | 2. | 2. |
Initial hold (min) | 5. | 2. | 3. | 1. | |
Final hold (min) | 25. | 5. | 20. | 15. | 10. |
I | 1512. | 1501. | 1524. | 1503. | 1546. |
Reference | Duarte, Dias, et al., 2010 | Xu, Fan, et al., 2007 | Berlinet, Brat, et al., 2006 | Komes, Ulrich, et al., 2006 | Perestrelo, Fernandes, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 60. | 60. | 25. | 25. | 30. |
Carrier gas | Nitrogen | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.50 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 35. | 40. | 50. | 50. | 50. |
Tend (C) | 235. | 200. | 200. | 200. | 240. |
Heat rate (K/min) | 2. | 2. | 4. | 4. | 4. |
Initial hold (min) | 4. | 2. | 4. | 4. | 3. |
Final hold (min) | 30. | 10. | 10. | 10. | |
I | 1540. | 1508. | 1513. | 1534. | 1490. |
Reference | Qian and Wang, 2005 | Umano, Hagi, et al., 2002 | Morales, Duque, et al., 2000 | Morales, Duque, et al., 2000 | Parada, Duque, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | Supelcowax-10 | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 60. | 30. | 30. | 60. |
Carrier gas | He | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | |
Tstart (C) | 50. | 35. | 50. | 50. | 50. |
Tend (C) | 240. | 250. | 240. | 240. | 200. |
Heat rate (K/min) | 4. | 5. | 4. | 4. | 3. |
Initial hold (min) | 3. | 5. | 3. | 3. | |
Final hold (min) | 10. | 20. | 10. | 10. | 40. |
I | 1507. | 1542. | 1513. | 1530. | 1532. |
Reference | Parada, Duque, et al., 2000 | Campeanu, Burcea, et al., 1998 | Parada and Duque, 1998 | Parada and Duque, 1998 | Wada and Shibamoto, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Carbowax 20M | Carbowax 20M | Carbowax 20M |
Column length (m) | 30. | 30. | 50. | 50. | 50. |
Carrier gas | He | He | N2 | N2 | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 20. | 50. | 80. | 80. | 80. |
Tend (C) | 200. | 200. | 200. | 200. | 200. |
Heat rate (K/min) | 4. | 4. | 3. | 3. | 3. |
Initial hold (min) | 4. | 4. | |||
Final hold (min) | 10. | 10. | |||
I | 1502. | 1490. | 1515. | 1516. | 1515. |
Reference | Morales, Albarracín, et al., 1996 | Morales, Albarracín, et al., 1996 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | Carbowax 20M |
Column length (m) | 50. |
Carrier gas | N2 |
Substrate | |
Column diameter (mm) | 0.22 |
Phase thickness (μm) | |
Tstart (C) | 80. |
Tend (C) | 200. |
Heat rate (K/min) | 3. |
Initial hold (min) | |
Final hold (min) | |
I | 1516. |
Reference | Mihara, Tateba, et al., 1987 |
Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F.,
Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu,
Food Sci. Technol., 2010, 43, 1564-1572. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Berlinet, Brat, et al., 2006
Berlinet, C.; Brat, P.; Brillouet, J.-M.; Ducruet, V.,
Ascorbic acid, aroma compounds and browning of orange juices related to PET packaging materials and pH,
J. of the Sci., Food and Agriculture, 2006, 86, 13, 2206-2212, https://doi.org/10.1002/jsfa.2597
. [all data]
Komes, Ulrich, et al., 2006
Komes, D.; Ulrich, D.; Lovric, T.,
Characterization of odor-active compounds in Croatian Rhine Riesling wine, subregion Zagorje,
Eur. Food Res. Technol., 2006, 222, 1-2, 1-7, https://doi.org/10.1007/s00217-005-0094-y
. [all data]
Perestrelo, Fernandes, et al., 2006
Perestrelo, R.; Fernandes, A.; Albuquerque, F.F.; Marques, J.C.; Camara, J.S.,
Analytical characterization of the aroma of Tinta Negra Mole red wine: Identification of the main odorants compounds,
Anal. Chim. Acta., 2006, 563, 1-2, 154-164, https://doi.org/10.1016/j.aca.2005.10.023
. [all data]
Qian and Wang, 2005
Qian, M.C.; Wang, Y.,
Seasonal Variations of Volatile Composition and Odor Activity Value of Marion (Rubus spp. hyb) and Thornless Evergreen (R.laciniatus L.) Blackberries,
J. Food. Sci., 2005, 70, 1, c13-c20, https://doi.org/10.1111/j.1365-2621.2005.tb09013.x
. [all data]
Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T.,
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951
. [all data]
Morales, Duque, et al., 2000
Morales, A.L.; Duque, C.; Bautista, E.,
Identification of free and glycosidically bound volatiles and glycosides by capillary GC and capillary GC-MS in Lulo del Chocó (Solanum topiro),
J. Hi. Res. Chromatogr., 2000, 23, 5, 379-385, https://doi.org/10.1002/(SICI)1521-4168(20000501)23:5<379::AID-JHRC379>3.0.CO;2-B
. [all data]
Parada, Duque, et al., 2000
Parada, F.; Duque, C.; Fujimoto, Y.,
Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melón de olor fruit pulp (Sicana odorifera),
J. Agric. Food Chem., 2000, 48, 12, 6200-6204, https://doi.org/10.1021/jf0007232
. [all data]
Campeanu, Burcea, et al., 1998
Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L.,
GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala,
Analusis, 1998, 26, 2, 93-97, https://doi.org/10.1051/analusis:1998117
. [all data]
Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V
. [all data]
Wada and Shibamoto, 1997
Wada, K.; Shibamoto, T.,
Isolation and identification of volatile compounds from a wine using solid phase extraction, gas chromatography, and gas chromatography/mass spectrometry,
J. Agric. Food Chem., 1997, 45, 11, 4362-4366, https://doi.org/10.1021/jf970157j
. [all data]
Morales, Albarracín, et al., 1996
Morales, A.L.; Albarracín, D.; Rodríguez, J.; Duque, C.; Riaño, L.E.; Espitia, J.,
Volatile constituents from Andes berry (Rubus glaucus Benth),
J. Hi. Res. Chromatogr., 1996, 19, 10, 585-587, https://doi.org/10.1002/jhrc.1240191011
. [all data]
Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]
Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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