Propanoic acid, 2-methyl-, hexyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: CYHBDKTZDLSRMY-UHFFFAOYSA-N
- CAS Registry Number: 2349-07-7
- 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: Isobutyric acid, hexyl ester; n-Hexyl isobutyrate; Hexyl isobutyrate; 1-Hexyl isobutyrate; Hexyl isobutanoate; n-Hexyl isobutanoate; Hexyl 2-methylpropanoate; Hexyl 2-methylpropionate; NSC 46108; Hexyl alcohol, 2-methylpropionate
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Normal alkane 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 | VF-5 MS | DB-5 | RTX-1 | HP-5 MS | HP-5 MS |
Column length (m) | 60. | 30. | 60. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 60. | 50. | 60. |
Tend (C) | 250. | 240. | 230. | 240. | 250. |
Heat rate (K/min) | 4. | 3. | 2. | 4. | 2. |
Initial hold (min) | 2. | 2. | 8. | ||
Final hold (min) | 30. | 10. | 15. | ||
I | 1105. | 1151. | 1127. | 1150. | 1149. |
Reference | Srisajjalerwaja, Apichartsrangkoon, et al., 2012 | Fraternale, Ricci, et al., 2011 | Dib, Djabou, et al., 2010 | Pino, Marquez, et al., 2010 | Farhat, Ginies, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | ZB-1 | DB-1 | HP-5 | BPX5 |
Column length (m) | 30. | 30. | 60. | 30. | 25. |
Carrier gas | Helium | Nitrogen | Nitrogen | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.20 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.13 |
Tstart (C) | 50. | 45. | 60. | 50. | 50. |
Tend (C) | 230. | 230. | 250. | 280. | 230. |
Heat rate (K/min) | 4. | 3. | 5. | 4. | 3. |
Initial hold (min) | 4. | 2. | 2. | ||
Final hold (min) | 10. | 10. | 10. | ||
I | 1152. | 1092. | 1130. | 1150. | 1147. |
Reference | Forero, Quijano, et al., 2008 | Mierendorff, Stahl-Biskup, et al., 2008 | Sonboli, Kanani, et al., 2007 | Pino, Sauri-Duch, et al., 2006 | Boustie, Rapior, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | ZB-1 | OV-101 | OV-101 | OV-101 | OV-101 |
Column length (m) | 30. | 50. | 50. | 50. | 50. |
Carrier gas | N2 | He | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.28 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 1. | |||
Tstart (C) | 45. | 100. | 80. | 40. | 40. |
Tend (C) | 230. | 220. | 200. | 200. | 200. |
Heat rate (K/min) | 3. | 1. | 2. | 2. | 5. |
Initial hold (min) | 1. | 0. | 0. | ||
Final hold (min) | 0. | 0. | |||
I | 1092. | 1135. | 1135. | 1134. | 1135. |
Reference | Mierendorff, Stahl-Biskup, et al., 2003 | Camciuc, Bessière, et al., 1998 | Anker, Jurs, et al., 1990 | Tkachenko and Zenkevich, 1987 | Tkachenko and Zenkevich, 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Srisajjalerwaja, Apichartsrangkoon, et al., 2012
Srisajjalerwaja, S.; Apichartsrangkoon, A.; Chaikham, P.; Chakrabandhu, Y.; Pathomrungsiyounggul, P.; Leksawasdi, N.; Supraditareporn, W.; Hirun, S.,
Color, capsaicin and volatile components of baked thai green chili (Capsicum anmuum Linn. var. Jak Ka Pat),
J. Agricultural Sci., 2012, 4, 12, 75-84. [all data]
Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G.,
Volatile profile of red apple from Marche region (Italy),
Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]
Dib, Djabou, et al., 2010
Dib, M.ElA.; Djabou, N.; Desjobert, L.-M.; Allali, H.; Tabti, B.; Muselli, A.; Costa, J.,
Characterization of volatile compounds of Daucus crinitus Desf. headspace solid phase microextraction as alternative technique to hydrodistillation,
Chem, Centr. J., 2010, 4, 16, 1-15. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Farhat, Ginies, et al., 2009
Farhat, A.; Ginies, C.; Romdhane, M.; Chemat, F.,
Eco-friendly and cleaner process for isolation of essential oil usung microwave energy. Experimantal and theoretical study.,
J. Chromatogr. A., 2009, 1216, 26, 5077-5085, https://doi.org/10.1016/j.chroma.2009.04.084
. [all data]
Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
. [all data]
Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?CapeChamomileOil/. [all data]
Sonboli, Kanani, et al., 2007
Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M.,
Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran,
Natural Product Communications, 2007, 2, 12, 1249-1252. [all data]
Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R.,
Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages,
Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040
. [all data]
Boustie, Rapior, et al., 2005
Boustie, J.; Rapior, S.; Fortin, H.; Tomas, S.; Bessiere, J.-M.,
Chemotaxonomic interest of volatile components in Lepista inversa and Lepista flaccida distinctions,
Cryptogamie, Mycologie, 2005, 26, 1, 1-4. [all data]
Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctulatus),
Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259
. [all data]
Camciuc, Bessière, et al., 1998
Camciuc, M.; Bessière, J.M.; Vilarem, G.; Gaset, A.,
Volatile components in okra seed coat,
Phytochemistry, 1998, 48, 2, 311-315, https://doi.org/10.1016/S0031-9422(97)01127-8
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Tkachenko and Zenkevich, 1987
Tkachenko, K.G.; Zenkevich, I.G.,
Composition of Essential Oils from Fruits of Some Species Heracleum L.,
Rastitel'nye Resursy (Rus.), 1987, 1, 87-91. [all data]
Notes
Go To: Top, Normal alkane 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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