Butanoic acid, 3-methylbutyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
- IUPAC Standard InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N
- CAS Registry Number: 106-27-4
- 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: Butyric acid, isopentyl ester; Isoamyl butanoate; Isoamyl butylate; Isoamyl butyrate; Isopentyl butyrate; 3-Methylbutyl butyrate; Isopentyl butanoate; Isoamyl-n-butyrate; UN 2620; 3-Methyl-1-butyl butanoate; 3-Methylbutyl butanoate; Isopentyl-n-butyrate; 3-Methylbutyl n-butyrate; Isopentyl alcohol, butyrate
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-8461 |
| NIST MS number | 228612 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 1039.4 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
| Capillary | OV-101 | 80. | 1039. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
| Packed | Apiezon L | 120. | 1006. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 1016. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | SE-30 | 150. | 1029. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
| Packed | OV-1 | 150. | 1039. | Ashes and Haken, 1971 | |
| Packed | SE-30 | 100. | 1046. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
| Packed | SE-30 | 150. | 1039. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
| Packed | Apiezon L | 130. | 1002. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
| Packed | Apiezon L | 190. | 1007. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1039. | Abella, Cortella, et al., 2000 | 30. m/0.25 mm/0.25 μm, 4. K/min; Tstart: 80. C; Tend: 225. C |
| Capillary | OV-101 | 1002. | Menut, Molangui, et al., 1995 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-1 | 1041. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1044. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 1045. | Maia, Andrade, et al., 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C |
| Packed | Apiezon L | 1020. | Rasmussen, 1983 | Chromosorb W HMDS HP (00-120 mesh); Column length: 1.2 m; Program: not specified |
| Capillary | SE-30 | 1029. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1236. | Kevei and Kozma, 1976 | Chromosorb |
| Packed | Carbowax 20M | 100. | 1289. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1054. | Quijano, Salamanca, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 250. C @ 10. min |
| Capillary | HP-5MS | 1064. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 1060. | Pino, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 1068. | Sartoratto, Machado, et al., 2004 | 25. m/0.2 mm/0.33 μm, He, 3. K/min, 240. C @ 7. min; Tstart: 60. C |
| Capillary | CP Sil 5 CB | 1086. | Pino, Marbot, et al., 2002 | 25. m/0.25 mm/0.25 μm, N2, 60. C @ 6. min, 4. K/min; Tend: 280. C |
| Capillary | CP Sil 5 CB | 1041. | Pino, Marbot, et al., 2002, 2 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
| Capillary | CP Sil 5 CB | 1041. | Pino, Marbot, et al., 2001 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
| Capillary | HP-5 | 1056. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
| Capillary | DB-5 | 1061. | Moio, Piombino, et al., 2000 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
| Capillary | DB-5 | 1061. | Moio and Addeo, 1998 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1056. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| Capillary | HP-5 | 1060. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-Wax | 1259. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
| Capillary | AT-Wax | 1254. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | AT-Wax | 1255. | Pino, Marbot, et al., 2002, 2 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | AT-Wax | 1255. | Pino, Marbot, et al., 2001 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | Supelcowax-10 | 1270. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1267. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
| Capillary | Supelcowax-10 | 1266. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 10C/min => 120C => 15C/min => 200C (1min) |
| Capillary | DB-Wax | 1256. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
| Capillary | FFAP | 1257. | Yasuhara, 1987 | 50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1068. | Maridass, 2009 | 25. m/0.20 mm/0.33 μm, Helium, 3. K/min, 240. C @ 7. min; Tstart: 60. C |
| Capillary | DB-5 | 1058. | Scrivanti, Anton, et al., 2009 | 30. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 40. C; Tend: 230. C |
| Capillary | HP-5 MS | 1058. | Forero, Quijano, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min |
| Capillary | DB-1 | 1042. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.25 μm |
| Capillary | DB-5 | 1056. | Fan and Qian, 2006 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min |
| Capillary | DB-5 | 1056. | Fan and Qian, 2006 | 30. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min |
| Capillary | HP-5 | 1060. | Pino, Sauri-Duch, et al., 2006 | 30. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 4. K/min, 280. C @ 10. min |
| Capillary | HP-5 | 1068. | Duarte, Figueira, et al., 2005 | 25. m/0.2 mm/0.33 μm, He, 3. K/min, 240. C @ 7. min; Tstart: 60. C |
| Capillary | DB-5 | 1056. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 1039. | Azodanlou, Darbellay, et al., 2003 | 25. m/0.2 mm/0.33 μm, He, 4. K/min, 190. C @ 5. min; Tstart: 40. C |
| Capillary | SPB-5 | 1062. | Ledauphin, Guichard, et al., 2003 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min |
| Capillary | DB-5 | 1060. | Pino, Marbot, et al., 2003 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min |
| Capillary | DB-5 | 1008. | da Silva, Luz, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-5 | 1060. | Zrira, Elamrani, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2, 4. K/min, 250. C @ 10. min; Tstart: 50. C |
| Capillary | HP-5 | 1013. | Gallori, Flamini, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
| Capillary | OV-101 | 1042. | Camciuc, Bessière, et al., 1998 | 50. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; Tend: 220. C |
| Capillary | DB-1 | 1038. | Shiota, 1993 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min; Tend: 240. C |
| Capillary | DB-1 | 1039. | Shiota, 1993 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min; Tend: 240. C |
| Capillary | BP-1 | 1042. | Wyllie, Brophy, et al., 1990 | 45. C @ 3. min, 3. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tend: 180. C |
| Capillary | SE-30 | 1040. | Alves and Jennings, 1979 | Helium, 2. K/min; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1054. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1060. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | HP-5 | 1056. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) |
| Capillary | HP-5 | 1056. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | SE-30 | 1029. | Liu, Liang, et al., 2007 | Program: not specified |
| Capillary | CP Sil 8 CB | 1058. | Butkienë, Nivinskienë, et al., 2005 | 50. m/0.32 mm/0.25 μm, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min) |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1060. | Pino, Marbot, et al., 2005 | Program: not specified |
| Capillary | DB-5MS | 1059. | Maia, Andrade, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C |
| Capillary | SE-30 | 1042. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1055.5 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
| Capillary | DB-5 | 1060. | Andrade, Maia, et al., 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax CB | 1266. | Alves, da Penha, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 2. K/min, 150. C @ 5. min; Tstart: 50. C |
| Capillary | CP-Wax 52CB | 1283. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.32 μm |
| Capillary | DB-Wax | 1255. | Fan and Qian, 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
| Capillary | DB-Wax | 1255. | Fan and Qian, 2006 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
| Capillary | DB-Wax | 1266. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
| Capillary | FFAP | 1262. | Ducruet, Fournier, et al., 2001 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 3. K/min; Tend: 240. C |
| Capillary | DB-Wax | 1263. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-Wax | 1287. | Wyllie, Brophy, et al., 1990 | 70. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1258. | Tian, Zhang, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) |
| Capillary | Carbowax 20M | 1259. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-Wax | 1259. | Miranda, Nogueira, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C |
| Capillary | Carbowax 20M | 1250. | Vernin, Lageot, et al., 1998 | Program: not specified |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tudor, 1997
Tudor, E.,
Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6
. [all data]
Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101,
J. Chromatogr., 1983, 262, 316-320, https://doi.org/10.1016/S0021-9673(01)88112-7
. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5
. [all data]
Ashes and Haken, 1971
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases,
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Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
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Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
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Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
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Abella, Cortella, et al., 2000
Abella, L.; Cortella, A.R.; Velasco-Negueruela, A.; Pérez-Alonso, M.J.,
Ethnobotany, volatile oils and secretion tissues of Werneria poposa from Argentina,
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. [all data]
Menut, Molangui, et al., 1995
Menut, C.; Molangui, T.; Lamaty, G.E.; Bessière, J.-M.; Habimana, J.-B. Menut.; Molangui, T.; Lamaty, G.E.; Bessière, J.-M.; Habimana, J.-B.,
Aromatic plants of tropical Central Africa. 23. Chemical composition of leaf essential oils of Eucalyptus goniocalyx F. Muell. and Eucalyptus patens Benth. grown in Rwanda,
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Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M.,
Volatile Constituents of Apricot (Prunus armeniaca),
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Maia, Andrade, et al., 2000
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B.,
Volatile constituents of the leaves, fruits and flowers of cashew ( Anacardium occidentaleL.),
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Rasmussen, 1983
Rasmussen, P.,
Identification of Volatile Components of Jacjfruit by Gas Chromatography / MAss Spectrometry with Two Different Columns,
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Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E.,
Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography,
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Kevei and Kozma, 1976
Kevei, E.; Kozma, E.,
Gaschromatographische Untersuchungsmethoden zur Aromaprüfung in gekochtem Schweinefleisch (M. semimembranosus),
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Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A.,
Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.),
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Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
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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],
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Sartoratto, Machado, et al., 2004
Sartoratto, A.; Machado, A.L.M.; Delarmelina, C.; Figueira, G.M.; Duarte, M.C.T.; Rehder, V.L.G.,
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Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Quert, R.; García, H.,
Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill L.A.S. Johnson, grown in Cuba,
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Pino, Marbot, et al., 2002, 2
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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