Butanoic acid, 3-methyl-, 2-phenylethyl ester
- Formula: C13H18O2
- Molecular weight: 206.2808
- IUPAC Standard InChIKey: JIMGVOCOYZFDKB-UHFFFAOYSA-N
- CAS Registry Number: 140-26-1
- 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: Isovaleric acid, phenethyl ester; β-Phenylethyl isovalerate; Phenethyl isovalerate; 2-Phenylethyl 3-methylbutanoate; Phenylethyl isovalerate; 2-Phenylethyl 3-methylbutirate; 2-Phenylethyl isopentanoate; 2-phenylethyl isovalerate; Phenyl ethyl 3-methyl-butanoate; phenylethyl 3-methylbutyrate
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Van Den Dool and Kratz RI, non-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 | RTX-1 | HP-5MS | DB-1 | RTX-1 | HP-5MS |
Column length (m) | 60. | 30. | 30. | 60. | 30. |
Carrier gas | He | He | N2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.32 | 0.22 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 60. | 50. | 60. | 60. |
Tend (C) | 230. | 280. | 260. | 230. | 280. |
Heat rate (K/min) | 2. | 4. | 2. | 2. | 4. |
Initial hold (min) | 5. | 3. | 5. | ||
Final hold (min) | 35. | 5. | 35. | ||
I | 1463. | 1488. | 1448. | 1463. | 1489. |
Reference | Paolini, Muselli, et al., 2007 | Saroglou, Dorizas, et al., 2006 | Dob T., Berramdane T., et al., 2005 | Paolini, Costa, et al., 2005 | Grujic-Jovanovic, Skaltsa, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | HP-5 | HP-5 | BP-1 | CP Sil 5 CB |
Column length (m) | 30. | 30. | 30. | 50. | 25. |
Carrier gas | He | He | He | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 60. | 60. | 60. | 60. | 70. |
Tend (C) | 250. | 240. | 240. | 220. | 295. |
Heat rate (K/min) | 4. | 3. | 3. | 2. | 4. |
Initial hold (min) | 2. | ||||
Final hold (min) | 20. | 20. | |||
I | 1489. | 1491. | 1490. | 1466. | 1469. |
Reference | Pino, Marbot, et al., 2004 | Macchioni, Cioni, et al., 2003 | Macchioni, Cioni, et al., 2003 | Rezzi, Bighelli, et al., 2001 | Montanarella, Bos, et al., 1986 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-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.
Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J.,
Thymol derivatives from essential oil of Doronicum corsicum L.,
Flavour Fragr. J., 2007, 22, 6, 479-487, https://doi.org/10.1002/ffj.1824
. [all data]
Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D.,
Analysis of the essential oil composition of eight Anthemis species from Greece,
J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087
. [all data]
Dob T., Berramdane T., et al., 2005
Dob T.; Berramdane T.; Chelghoum C.,
Analysis of essential oil from the needles of Pinus pinaster growing in Algeria,
Chem. Nat. Compd. (Engl. Transl.), 2005, 41, 5, 545-548, https://doi.org/10.1007/s10600-005-0202-z
. [all data]
Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A.,
Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry,
J. Chromatogr. A, 2005, 1076, 1-2, 170-178, https://doi.org/10.1016/j.chroma.2005.03.131
. [all data]
Grujic-Jovanovic, Skaltsa, et al., 2004
Grujic-Jovanovic, S.; Skaltsa, H.D.; Marin, P.; Sokovic, M.,
Composition and antibacterial activity of the essential oil of six Stachys species from Serbia,
Flavour Fragr. J., 2004, 19, 2, 139-144, https://doi.org/10.1002/ffj.1275
. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269
. [all data]
Macchioni, Cioni, et al., 2003
Macchioni, F.; Cioni, P.L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M.,
Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy,
Flavour Fragr. J., 2003, 18, 2, 139-143, https://doi.org/10.1002/ffj.1178
. [all data]
Rezzi, Bighelli, et al., 2001
Rezzi, S.; Bighelli, A.; Mouillot, D.; Casanova, J.,
Composition and chemical variability of the needle essential oil of Pinus nigra subsp. laricio from corsica,
Flavour Fragr. J., 2001, 16, 5, 379-383, https://doi.org/10.1002/ffj.1018
. [all data]
Montanarella, Bos, et al., 1986
Montanarella, L.; Bos, R.; Fischer, F.C.,
The Essential Oil in Lamina and Petiole of Heracleum dissectum Leaves,
Planta Medica, 1986, 52, 04, 332-334, https://doi.org/10.1055/s-2007-969171
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-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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