2-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChI: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
- IUPAC Standard InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N
- CAS Registry Number: 543-49-7
- 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. - Stereoisomers:
- Other names: s-Heptyl alcohol; Amyl methyl carbinol; Methyl amyl carbinol; 2-Heptyl alcohol; 2-Hydroxyheptane; CH3(CH2)4CHOHCH3; Heptanol-2; n-Heptan-2-ol; Heptan-2-ol; 1-Methylhexanol; NSC 2220
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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 | DB-5 | DB-1 | Elite-1 | 5 % Phenyl methyl siloxane | 5 % Phenyl methyl siloxane |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | He | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 1. |
| Tstart (C) | 80. | 30. | 60. | 40. | 40. |
| Tend (C) | 240. | 210. | 246. | 250. | 250. |
| Heat rate (K/min) | 3. | 5. | 3. | 7. | 7. |
| Initial hold (min) | 10. | 10. | |||
| Final hold (min) | 2. | 5. | 5. | ||
| I | 896. | 888. | 900. | 900. | 900. |
| Reference | Vahirua-Lechat, Mitermite, et al., 2010 | Kumazawa, Itobe, et al., 2008 | Raj, Baby, et al., 2008 | Ramirez R. and Cava R., 2007 | Ramirez R. and Cava R., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | HP-1 | HP-5MS | SPB-1 | DB-5 |
| Column length (m) | 30. | 50. | 30. | 50. | 30. |
| Carrier gas | N2 | He | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.25 | 0.2 | 0.32 |
| Phase thickness (μm) | 1. | 0.33 | 0.25 | 0.33 | 0.25 |
| Tstart (C) | 40. | 60. | 60. | 50. | 40. |
| Tend (C) | 230. | 250. | 280. | 220. | 250. |
| Heat rate (K/min) | 6. | 2. | 3. | 4. | 4. |
| Initial hold (min) | 2. | 5. | 1. | 2. | |
| Final hold (min) | 15. | 60. | 10. | 5. | |
| I | 911. | 885. | 890. | 887. | 915. |
| Reference | Fan and Qian, 2006 | Fernandez, Pintaric, et al., 2006 | Setzer, Noletto, et al., 2006 | Wong, Lim, et al., 2006 | Fan and Qian, 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | SPB-5 | OV-101 | HP-5 | DB-1 |
| Column length (m) | 60. | 30. | 50. | 30. | |
| Carrier gas | He | He | N2 | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.2 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 30. | 40. | 80. | 35. | 50. |
| Tend (C) | 260. | 220. | 200. | 200. | 240. |
| Heat rate (K/min) | 2. | 5. | 1. | 6. | 3. |
| Initial hold (min) | 2. | 1. | 2. | 5. | |
| Final hold (min) | 28. | 20. | 20. | ||
| I | 905.1 | 906. | 893. | 903. | 880. |
| Reference | Leffingwell and Alford, 2005 | Ledauphin, Guichard, et al., 2003 | Menon, Chacko, et al., 1999 | Larsen and Frisvad, 1995 | Shiota, 1993 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | DB-1 | OV-101 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 50. | 50. |
| Carrier gas | He | He | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.28 | 0.3 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 50. | 50. | 50. | 80. | 80. |
| Tend (C) | 240. | 240. | 240. | 200. | 250. |
| Heat rate (K/min) | 3. | 5. | 5. | 2. | 16. |
| Initial hold (min) | 5. | 3. | 3. | ||
| Final hold (min) | |||||
| I | 880. | 880. | 881. | 888. | 888. |
| Reference | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 | Anker, Jurs, et al., 1990 | Spadone, Takeoka, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | DB-5 | DB-1 | DB-1 | OV-101 |
| Column length (m) | 50. | 30. | 50. | 50. | 50. |
| Carrier gas | H2 | Hydrogen | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.3 | 0.35 | 0.32 | 0.32 | 0.31 |
| Phase thickness (μm) | 1.0 | ||||
| Tstart (C) | 80. | 45. | 0. | 50. | 0. |
| Tend (C) | 250. | 220. | 250. | 250. | 225. |
| Heat rate (K/min) | 16. | 2. | 3. | 3. | 3. |
| Initial hold (min) | 1. | ||||
| Final hold (min) | |||||
| I | 898. | 919. | 881. | 881. | 894. |
| Reference | Spadone, Takeoka, et al., 1990 | Georgilopoulos and Gallois, 1988 | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 | del Rosario, de Lumen, et al., 1984 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | DB-1 | SE-30 |
| Column length (m) | 60. | 50. |
| Carrier gas | ||
| Substrate | ||
| Column diameter (mm) | 0.32 | 0.5 |
| Phase thickness (μm) | ||
| Tstart (C) | 50. | 40. |
| Tend (C) | 250. | 170. |
| Heat rate (K/min) | 4. | 3. |
| Initial hold (min) | 0.1 | 3. |
| Final hold (min) | 5. | |
| I | 881. | 889. |
| Reference | Flath, Mon, et al., 1983 | Heydanek and McGorrin, 1981 |
| Comment | 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.
Vahirua-Lechat, Mitermite, et al., 2010
Vahirua-Lechat, I.; Mitermite, Y.; Menut, C.,
Aromatic plants of French Polynesia. IV. Composition and chemical variations of the essential oils of leaves of Etlingera cevuga (seeman) R.E. Smith,
J. Essen. Oil Res., 2010, 22, 5, 407-409, https://doi.org/10.1080/10412905.2010.9700357
. [all data]
Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
. [all data]
Raj, Baby, et al., 2008
Raj, G.; Baby, S.; Dan, M.; Thaha, A.R.M.; Sethuraman, M.G.; George, V.,
Volatile constituents from the rhisomes of Curcuma haritha Mangaly and Sabu from Sauthern India,
Flavour Fragr. J., 2008, 23, 5, 348-352, https://doi.org/10.1002/ffj.1891
. [all data]
Ramirez R. and Cava R., 2007
Ramirez R.; Cava R.,
Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Fernandez, Pintaric, et al., 2006
Fernandez, X.; Pintaric, C.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Morello, A.; Pellerin, P.,
Chemical composition of absolute and supercritical carbon dioxide extract of Aframomum melegueta,
Flavour Fragr. J., 2006, 21, 1, 162-165, https://doi.org/10.1002/ffj.1554
. [all data]
Setzer, Noletto, et al., 2006
Setzer, W.N.; Noletto, J.A.; Lawton, R.O.,
Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica,
Flavour Fragr. J., 2006, 21, 2, 244-246, https://doi.org/10.1002/ffj.1567
. [all data]
Wong, Lim, et al., 2006
Wong, K.C.; Lim, T.B.; Ali, D.M.H.,
Essential oil of Homalomena sagittifolia Jungh.,
Flavour Fragr. J., 2006, 21, 5, 786-788, https://doi.org/10.1002/ffj.1714
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e
. [all data]
Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S.,
Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill),
Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A
. [all data]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Shiota, 1993
Shiota, H.,
New esteric components in the volatiles of banana fruit (Musa sapientum L.),
J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046
. [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]
Spadone, Takeoka, et al., 1990
Spadone, J.-C.; Takeoka, G.; Liardon, R.,
Analytical Investigation of Rio Off-Flavor in Green Coffee,
J. Agric. Food Chem., 1990, 38, 1, 226-233, https://doi.org/10.1021/jf00091a050
. [all data]
Georgilopoulos and Gallois, 1988
Georgilopoulos, D.N.; Gallois, A.N.,
Flavour compounds of a commercial concentrated blackberry juice,
Food Chem., 1988, 28, 2, 141-148, https://doi.org/10.1016/0308-8146(88)90143-4
. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R.,
Comparison of headspace volatiles from winged beans and soybeans,
J. Agric. Food Chem., 1984, 32, 5, 1011-1015, https://doi.org/10.1021/jf00125a015
. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008
. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats,
J. Agric. Food Chem., 1981, 29, 5, 1093-1095, https://doi.org/10.1021/jf00107a051
. [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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