Hexanoic acid, ethyl ester
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChIKey: SHZIWNPUGXLXDT-UHFFFAOYSA-N
- CAS Registry Number: 123-66-0
- 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. - Isotopologues:
- Other names: Ethyl caproate; Ethyl hexanoate; Caproic acid ethyl ester; n-Caproic acid ethyl ester; Acetic acid, butyl-, ethyl ester; Ethyl butyl acetate; Ethyl hexoate; Ethyl ester of hexanoic acid; Ethyl n-hexanoate; NSC 8882; 8068-81-3
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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 | CP-Sil 5 CB | Siloxane, 5 % Ph | CP-Sil 8 CB | DB-5 | Polydimethyl siloxane, 5 % phenyl |
Column length (m) | 50. | 30. | 60. | ||
Carrier gas | Nitrogen | Hydrogen | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | ||
Phase thickness (μm) | 1.20 | 0.25 | 1.00 | ||
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | 30 0C 3 0C/min -> 150 0C 20 0C/min -> 220 0C | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified |
I | 975. | 985. | 1000. | 1001. | 985. |
Reference | Collin, Nizet, et al., 2012 | VOC BinBase, 2012 | de Freitas, Garruti, et al., 2011 | Miyazaki, Plotto, et al., 2011 | Skogerson, Wohlgemuth, et al., 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil-5 CB | HP-5 MS | DB-5 | CP-Sil 5 CB | HP-5 MS |
Column length (m) | 50. | 30. | 30. | 50. | 30. |
Carrier gas | Nitrogen | Helium | Hydrogen | Nitrogen | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 1.20 | 0.25 | 0.50 | 1.20 | 0.25 |
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 250 0C | 40 0C (3 min) 3 0C/min -> 160 0C (2 min) 8 0C/min -> 220 0C (3 min) |
I | 975. | 998. | 999. | 975. | 1007. |
Reference | Bailly and Collin, 2010 | Pino, Marquez, et al., 2010 | San-Juan, Petka, et al., 2010 | Bailly, Jerkovic, et al., 2009 | Fan, Lu, 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 | HP-5 | BPX-5 | BPX-5 | HP-5 |
Column length (m) | 50. | 60. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 1.05 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) | 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) | not specified | 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) |
I | 995. | 999. | 1007. | 999. | 998. |
Reference | Pugliese, Sirtori, et al., 2009 | Rotsatschakul, Visesanguan, et al., 2009 | se Souza, Cardeal, et al., 2009 | se Souza, Cardeal, et al., 2009 | Zhao, Li, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 | SPB-1 | DB-5 MS | Methyl Silicone |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) | not specified |
I | 1010. | 999. | 977. | 959. | 976. |
Reference | Zhao, Li, et al., 2008 | Beaulieu and Lancaster, 2007 | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Cajka, Hajslova, et al., 2007 | Chen and Feng, 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | LM-5 | LM-5 | LM-5 | VB-5 | SE-30 |
Column length (m) | 30. | 30. | 30. | 60. | |
Carrier gas | Helium | Helium | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 1. | ||||
Program | 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C | not specified | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C | not specified |
I | 1000. | 1000. | 983. | 984. | 976. |
Reference | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Karlshøj, Nielsen, et al., 2007 | Liu, Liang, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil | DB-5 | HP-5 | CP-Sil 5 CB | CP Sil 5 CB |
Column length (m) | 30. | 30. | 50. | 50. | |
Carrier gas | Helium | Helium | He | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.50 | 1.20 | 1.2 | |
Program | 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C | 35 0C (6 min) 5 0C/min -> 50 0C 2 0C/min -> 70 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 1345 0C 3 0C/min -> 250 0C | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C |
I | 999. | 996. | 994. | 975. | 975. |
Reference | Proffit, 2007 | Soares, Pereira, et al., 2007 | Splivallo, Bossi, et al., 2007 | Bailly, Jerkovic, et al., 2006 | Bailly, Jerkovic, et al., 2006, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Ultra-2 | SPB-1 | DB-5 | HP-5 | DB-5 |
Column length (m) | 25. | 30. | 60. | 30. | |
Carrier gas | H2 | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | |
Program | not specified | not specified | 50C => 5C/min => 100C => 15C/min => 250C (19C) | not specified | 40 0C (2 min) 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) |
I | 996. | 984. | 999. | 994. | 1002. |
Reference | Ceva-Antunes, Bizzo, et al., 2006 | Riu-Aumatell, Bosch-Fuste´, et al., 2006 | Beaulieu, 2005 | Riu-Aumatell, Lopez-Tamames, et al., 2005 | Tokitomo, Steihaus, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | HP-1 | HP-1 | SPB-5 | MFE-73 |
Column length (m) | 30. | 12. | 25. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.2 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.52 | 0.11 | 0.25 | |
Program | 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | 35C(3min) => 6C/min => 190C => 30C/min => 225C | 35C(3min) => 4C/min => 190C => 30C/min => 225C(3min) | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C | not specified |
I | 1002. | 981. | 981. | 996. | 999. |
Reference | Buettner, 2004 | Carpino, Mallia, et al., 2004 | Carpino, Mallia, et al., 2004, 2 | Crook, Boylston, et al., 2004 | Escudero, Gogorza, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | DB-1 | HP-5 | HP-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | H2 | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min) | 40C(1min) => 5C/min => 180C => 10C/min => 220C(2min) | 35C => 5C/min => 220C => 10C/min => 240C(5min) | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C |
I | 983. | 1000. | 1001. | 1001. | 997. |
Reference | Vinogradov, 2004 | Alves and Franco, 2003 | Demyttenaere, Dagher, et al., 2003 | Demyttenaere, Sánchez Martínez, et al., 2003 | Jordán, Margaría, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | OV-101 | HP-5MS | DB-5 | HP-5MS |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | |
Program | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | not specified | 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min) | 35C(4min) => 2C/min => 130C => 4C/min => 250C | 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min) |
I | 997. | 983. | 1001. | 997. | 1001. |
Reference | Jordán, Margaría, et al., 2003 | Krings, Banavara, et al., 2003 | Martí, Mestres, et al., 2003 | Qian and Reineccius, 2003 | Demyttenaere, Dagher, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | MFE-73 | HP-5 | HP-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | H2 | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 35C => 5C/min => 160C => 10C/min => 220C (10min) | not specified | not specified | not specified | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C |
I | 1001. | 999. | 997. | 995. | 997. |
Reference | Demyttenaere, Sánchez Martínez, et al., 2002 | Ferreira, Ortín, et al., 2002 | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 | Jordán, Margaría, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | MFE-73 | MFE-73 | CP Sil 5 CB | HP-1 |
Column length (m) | 30. | 30. | 30. | 50. | 50. |
Carrier gas | He | H2 | H2 | N2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.1 | 0.1 | 1.2 | 0.52 |
Program | 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) | 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min) | 40 C (5min) => 2C/min => 120C => 10 C/min => 210 C (30min) | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) | 40C => 2C/min => 130C => 4C/min => 250C |
I | 1003. | 999. | 999. | 974. | 980. |
Reference | Ansorena, Gimeno, et al., 2001 | Aznar, López, et al., 2001 | Ferreira, Aznar, et al., 2001 | Lermusieau, Bulens, et al., 2001 | Teai, Claude-Lafontaine, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Methyl Silicone | Methyl Silicone | HP-1 | DB-5 |
Column length (m) | 30. | 25. | 30. | ||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) | not specified | not specified | not specified | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
I | 1003. | 983. | 980. | 984. | 1000. |
Reference | Ansorena, Astiasarán, et al., 2000 | Estrada and Gutierrez, 1999 | Zenkevich, 1999 | Ong, Acree, et al., 1998 | Guth, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | DB-5 | DB-5 | Methyl Silicone | DB-1 |
Column length (m) | 30. | 50. | 50. | 30. | |
Carrier gas | He | He | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) | 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
I | 1000. | 1002. | 1000. | 980. | 981. |
Reference | Guth, 1997 | Mateo and Zumalacárregui, 1996 | Mateo and Zumalacárregui, 1996 | Grundschober, 1991 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | DB-1 | OV-101 | OV-101 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 30. | 25. | 50. | 50. |
Carrier gas | H2 | He | Hydrogen | |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.31 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | |||
Program | 30C (2min) => 2C/min => 150C => 4C/min => 250C | not specified | not specified | not specified |
I | 981. | 983. | 983. | 981. |
Reference | Takeoka, Flath, et al., 1988 | Morales and Duque, 1987 | Shibamoto, 1987 | Waggott and Davies, 1984 |
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.
Collin, Nizet, et al., 2012
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Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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