1-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N
- CAS Registry Number: 111-70-6
- 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. - Species with the same structure:
- Other names: Heptyl alcohol; n-Heptan-1-ol; n-Heptanol; n-Heptyl alcohol; Enanthic alcohol; Gentanol; 1-Hydroxyheptane; n-C7H15OH; Heptan-1-ol; Heptane-1-ol; Heptyl alcohol, n-; n-Heptanol-1; l'Alcool n-heptylique primaire; Alcohol C7; Enanthyl alcohol; 1-Heptyl alcohol; Heptanol-1; NSC 3703; 1-HeptanoI
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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 | SPB-5 | DB-5 | DB-5 | CP-Sil 8CB-MS | HP-5MS |
Column length (m) | 60. | 60. | 30. | 0. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 40. | 60. |
Tend (C) | 230. | 260. | 250. | 280. | 250. |
Heat rate (K/min) | 3. | 4. | 5. | 4. | 4. |
Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
Final hold (min) | 10. | 10. | 5. | 5. | 20. |
I | 970. | 970. | 971. | 973. | 969. |
Reference | Engel and Ratel, 2007 | Methven L., Tsoukka M., et al., 2007 | Wu, Zorn, et al., 2007 | Elmore, Cooper, et al., 2005 | Pino, Mesa, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | HP-5MS | HP-5MS | DB-1 | DB-5 |
Column length (m) | 30. | 30. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 1. |
Tstart (C) | 60. | 50. | 40. | 40. | 50. |
Tend (C) | 250. | 200. | 310. | 325. | 200. |
Heat rate (K/min) | 4. | 6. | 3. | 3. | 2.5 |
Initial hold (min) | 2. | 1.5 | 1. | ||
Final hold (min) | 20. | 5. | 20. | ||
I | 969. | 975. | 970. | 951.8 | 966.7 |
Reference | Pino, Marbot, et al., 2004 | Weissbecker, Holighaus, et al., 2004 | Lalel, Singh, et al., 2003 | Sun and Stremple, 2003 | Xu, van Stee, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | SE-30 | SE-30 | SE-30 | CP Sil 5 CB |
Column length (m) | 25. | 25. | 25. | 25. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1. | 1. | 1. | 0.4 |
Tstart (C) | 60. | 60. | 60. | 60. | 60. |
Tend (C) | 280. | ||||
Heat rate (K/min) | 2. | 4. | 6. | 8. | 3. |
Initial hold (min) | 10. | ||||
Final hold (min) | 60. | ||||
I | 963. | 958. | 959. | 960. | 949. |
Reference | Golovnya, Samusenko, et al., 2001 | Golovnya, Samusenko, et al., 2001 | Golovnya, Samusenko, et al., 2001 | Golovnya, Samusenko, et al., 2001 | Pino, Marbot, 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 | CP Sil 8 CB | DB-1 | HP-1 | HP-5 |
Column length (m) | 50. | 60. | 60. | 25. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.2 | 0.25 |
Phase thickness (μm) | 1.05 | 0.25 | 1. | 0.33 | 0.25 |
Tstart (C) | 50. | 40. | -50. | 35. | 35. |
Tend (C) | 290. | 280. | 175. | 250. | 250. |
Heat rate (K/min) | 2. | 4. | 6. | 4. | 5.3 |
Initial hold (min) | 2. | 2. | |||
Final hold (min) | 2. | 2. | |||
I | 968. | 971. | 952.2 | 953.3 | 970.6 |
Reference | David, Scanlan, et al., 2000 | Elmore, Mottram, et al., 2000 | Helmig, Klinger, et al., 1999 | Siegmund and Pfannhauser, 1999 | Siegmund and Pfannhauser, 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | OV-101 | OV-101 | DB-5 |
Column length (m) | 30. | 15. | 26.5 | 24. | 30. |
Carrier gas | N2 | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.53 | 0.25 | 0.26 | 0.26 |
Phase thickness (μm) | 0.25 | 1. | 0.14 | 0.5 | 0.25 |
Tstart (C) | 150. | 40. | 70. | 80. | 50. |
Tend (C) | 280. | 250. | 240. | 240. | 300. |
Heat rate (K/min) | 3. | 8. | 9. | 6. | 6. |
Initial hold (min) | 4. | 4.08 | 4. | ||
Final hold (min) | 20. | ||||
I | 954. | 974. | 949.0 | 953.20 | 967. |
Reference | Coen, Engel, et al., 1995 | Peng, 1992 | Wang and Sun, 1987 | Wang, Zhong, et al., 1987 | Rostad and Pereira, 1986 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | OV-101 | OV-101 | OV-101 | CP Sil 5 CB |
Column length (m) | 50. | 50. | 50. | 25. |
Carrier gas | ||||
Substrate | ||||
Column diameter (mm) | 0.27 | 0.27 | 0.27 | 0.22 |
Phase thickness (μm) | ||||
Tstart (C) | 110. | 125. | 95. | 70. |
Tend (C) | 205. | |||
Heat rate (K/min) | 2. | 2. | 2. | 4. |
Initial hold (min) | ||||
Final hold (min) | ||||
I | 951. | 950. | 953. | 956. |
Reference | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 | Hendriks and Bruins, 1983 |
Comment | 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.
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S.,
Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar),
J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611
. [all data]
Wu, Zorn, et al., 2007
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica,
Flavour Fragr. J., 2007, 22, 1, 53-60, https://doi.org/10.1002/ffj.1758
. [all data]
Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D.,
Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb,
Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002
. [all data]
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,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [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]
Weissbecker, Holighaus, et al., 2004
Weissbecker, B.; Holighaus, G.; Schütz, S.,
Gas chromatography with mass spectrometric and electroantennographic detection: analysis of wood odorants by direct coupling of insect olfaction and mass spectrometry,
J. Chromatogr. A, 2004, 1056, 1-2, 209-216, https://doi.org/10.1016/j.chroma.2004.06.120
. [all data]
Lalel, Singh, et al., 2003
Lalel, H.J.D.; Singh, Z.; Chye Tan, S.,
Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity,
Postharvest Biol. Technol., 2003, 29, 2, 205-218, https://doi.org/10.1016/S0925-5214(02)00250-8
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Golovnya, Samusenko, et al., 2001
Golovnya, R.V.; Samusenko, A.L.; Kuz'menko, T.E.,
The use of a nonlinear equation for calculation of the retention indices of polar substances in gas chromatography with linear temperature programming,
Russ. Chem. Bull. (Engl. Transl.), 2001, 50, 6, 1027-1031, https://doi.org/10.1023/A:1011317218604
. [all data]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Hierro, E.,
Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork,
J. Chromatogr. A, 2000, 905, 1-2, 233-240, https://doi.org/10.1016/S0021-9673(00)00990-0
. [all data]
Helmig, Klinger, et al., 1999
Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P.,
Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S.,
Chemosphere, 1999, 38, 9, 2163-2187, https://doi.org/10.1016/S0045-6535(98)00425-1
. [all data]
Siegmund and Pfannhauser, 1999
Siegmund, B.; Pfannhauser, W.,
Changes of the volatile fraction of cooked chicken meat during chill storing: results obtained by the electronic nose in comparison to GC-MS and GC olfactometry,
Z. Lebensm. Unters. Forsch. A, 1999, 208, 5-6, 336-341, https://doi.org/10.1007/s002170050426
. [all data]
Coen, Engel, et al., 1995
Coen, M.; Engel, R.; Nahrstedt, A.,
Chavicol β-D-glucoside, a phenylpropanoid heteroside, benzyl-β-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis,
Phytochemistry, 1995, 40, 1, 149-155, https://doi.org/10.1016/0031-9422(95)00241-X
. [all data]
Peng, 1992
Peng, C.T.,
A method for tentative identificatoin of unknown gas chromatographic peaks by retention index,
J. Radioanal. Nucl. Chem., 1992, 160, 2, 449-460, https://doi.org/10.1007/BF02037120
. [all data]
Wang and Sun, 1987
Wang, T.; Sun, Y.,
Reproducibility of Temperature-Programmed Retention Indices on Several OV-101 Columns,
J. Chromatogr., 1987, 407, 79-86, https://doi.org/10.1016/S0021-9673(01)92606-8
. [all data]
Wang, Zhong, et al., 1987
Wang, T.; Zhong, B.; Chen, M.; Sun, Y.,
Definitions and Methods of Calculation of the Temperature-Programmed Retention Index, ITP. III. A Simplified Calculation Method Based on the Extended Kovats Definition,
J. Chromatogr., 1987, 390, 2, 275-283, https://doi.org/10.1016/S0021-9673(01)94381-X
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Wang and Sun, 1985
Wang, T.; Sun, Y.,
Correlation of Retention Indices obtained with Two Temperature Programmes,
J. Chromatogr., 1985, 330, 167-171, https://doi.org/10.1016/S0021-9673(01)81973-7
. [all data]
Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P.,
A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices,
Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607
. [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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