Butanoic acid, 3-methyl-, 2-phenylethyl ester
- Formula: C13H18O2
- Molecular weight: 206.2808
- IUPAC Standard InChI: InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
- 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
View 3d structure (requires JavaScript / HTML 5) - 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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Normal alkane RI, non-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 | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | HP-5 | Polydimethyl siloxane with 5 % Ph groups | DB-5MS |
| Column length (m) | 25. | 30. | |||
| Carrier gas | Helium | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | |||
| Phase thickness (μm) | 0.52 | 0.25 | |||
| Program | not specified | not specified | not specified | not specified | 40C => 2C/min => 60C => 4C/min => 260C |
| I | 1490. | 1494. | 1487. | 1489. | 1488. |
| Reference | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Pavlovic, Petrovic, et al., 2007 | Pino, Marbot, et al., 2005 | Maia, Andrade, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | SE-30 | HP-1 | DB-5 | HP-5 |
| Column length (m) | 30. | 30. | ||
| Carrier gas | He | He | ||
| Substrate | ||||
| Column diameter (mm) | 0.32 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | ||
| Program | not specified | 40C(3min) => 5C/min => 180C => 15C/min => 240C(15min) | not specified | 50 0C 3 K/min -> 200 0C 8 K/min -> 280 0C |
| I | 1474. | 1508. | 1495. | 1482. |
| Reference | Vinogradov, 2004 | Nogueira and Romano, 2002 | Petrakis, Tsitsimpikou, et al., 2001 | Usubillaga, Aparicio, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Pavlovic, Petrovic, et al., 2007
Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N.,
Essential oil of filipendula hexapetala,
Chem. Natural Compounds, 2007, 43, 2, 228-229, https://doi.org/10.1007/s10600-007-0088-z
. [all data]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2005, 20, 98-100. [all data]
Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B.,
Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.),
Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Nogueira and Romano, 2002
Nogueira, J.M.F.; Romano, A.,
Essential oils from micropropagated plants of Lavandula viridis,
Phytochem. Anal., 2002, 13, 1, 4-7, https://doi.org/10.1002/pca.609
. [all data]
Petrakis, Tsitsimpikou, et al., 2001
Petrakis, P.V.; Tsitsimpikou, C.; Tzakou, O.; Couladis, M.; Vagias, C.; Roussis, V.,
Needle volatiles from five Pinus species growing in Greece,
Flavour Fragr. J., 2001, 16, 4, 249-252, https://doi.org/10.1002/ffj.990
. [all data]
Usubillaga, Aparicio, et al., 2001
Usubillaga, A.; Aparicio, R.; Romero, M.; Rojas, L.B.; Khouri, N.,
Volatile constituents from the leaves of four Libanothamus species from the Venezuelan Andes,
Flavour Fragr. J., 2001, 16, 3, 209-211, https://doi.org/10.1002/ffj.981
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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