Hexanoic acid
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
- CAS Registry Number: 142-62-1
- 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: Caproic acid; n-Caproic acid; n-Hexanoic acid; n-Hexoic acid; n-Hexylic acid; Butylacetic acid; Capronic acid; Hexoic acid; Pentiformic acid; Pentylformic acid; 1-Pentanecarboxylic acid; CH3(CH2)4COOH; Pentane-1-carboxylic acid; 1-Hexanoic acid; Hexacid 698; Kyselina kapronova; Pentanecarboxylic acid; NSC 8266
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Van Den Dool and Kratz 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 | SE-54 | DB-5 | DB-5 | DB-1 | DB-5MS |
Column length (m) | 30. | 30. | 30. | 60. | 30. |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 1. | 0.25 | 1. | 0.25 |
Program | 40C(2min) => 6C/min => 150C => 20C/min => 230C | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 60C(2min) => 3C/min => 240C => 10C/min => 270C (4.5min) | 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min) | 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) |
I | 1020. | 1006. | 984. | 962. | 989. |
Reference | Schuh and Schieberle, 2006 | Wang, Finn, et al., 2005 | Passos X.S., Castro A.C.M., et al., 2003 | Place, Imhof, et al., 2003 | Boulanger and Crouzet, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | DB-5MS | DB-1 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 15. | 30. | 30. |
Carrier gas | H2 | He | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.53 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | 0.25 |
Program | 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) | 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) | 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) |
I | 977. | 990. | 983. | 1013. | 970. |
Reference | Boulanger and Crouzet, 2001 | Boulanger and Crouzet, 2000 | Peng, 2000 | Boulanger, Chassagne, et al., 1999 | Boulanger, Chassagne, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|
Active phase | SE-54 | SE-54 | Methyl Silicone | SE-30 |
Column length (m) | 30. | 30. | 3.05 | |
Carrier gas | He | He | ||
Substrate | Supelcoport; Chromosorb | |||
Column diameter (mm) | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | ||
Program | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min) | 35 0C 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 230 0C | not specified | 40C(5min) => 10C/min => 200C or 250C (60min) |
I | 1019. | 1019. | 992. | 992. |
Reference | Tairu, Hofmann, et al., 1999 | Tairu, Hofmann, et al., 1999, 2 | Peng, Yang, et al., 1991 | Peng, Ding, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Schuh and Schieberle, 2006
Schuh, C.; Schieberle, P.,
Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion,
J. Agric. Food Chem., 2006, 54, 3, 916-924, https://doi.org/10.1021/jf052495n
. [all data]
Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m
. [all data]
Passos X.S., Castro A.C.M., et al., 2003
Passos X.S.; Castro A.C.M.; Pires J.S.; Garcia A.C.F.; Campos F.C.; Fernandes O.F.L.; Paula J.R.; Ferreira H.D.; Santos S.C.; Ferri P.H.; Silva M.D.R.,
Composition and antifungal activity of the essential oils of Caryocar brasiliensis,
Pharm. Biol., 2003, 41, 5, 319-324, https://doi.org/10.1076/phbi.41.5.319.15936
. [all data]
Place, Imhof, et al., 2003
Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J.,
Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear,
Mitt. Lebensmittelunters. Hyg., 2003, 94, 192-211. [all data]
Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
Food Chem., 2001, 74, 2, 209-216, https://doi.org/10.1016/S0308-8146(01)00128-5
. [all data]
Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
Flavour Fragr. J., 2000, 15, 4, 251-257, https://doi.org/10.1002/1099-1026(200007/08)15:4<251::AID-FFJ905>3.0.CO;2-2
. [all data]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J.,
Free and bound flavour components of amazonian fruits. 1: Bacuri,
Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C
. [all data]
Tairu, Hofmann, et al., 1999
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Characterization of the key aroma compounds in dried fruits of the West African peppertree Xylopia aethiopica (Dunal) A. Rich (Annonaceae) using aroma extract dilution analysis,
J. Agric. Food Chem., 1999, 47, 8, 3285-3287, https://doi.org/10.1021/jf990228+
. [all data]
Tairu, Hofmann, et al., 1999, 2
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Identification of the key aroma compounds in dried fruits of Xylopia aethiopica
in Perspectives on new crops and new users, Janick, J., ed(s)., ASHS Press, Alexandria, VA, USA, 1999, 474-478. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Maltby, D.,
Prediction of retention indexes. III. Silylated derivatives of polar compounds,
J. Chromatogr., 1991, 586, 1, 113-129, https://doi.org/10.1016/0021-9673(91)80029-G
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
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