Propanoic acid, 2-methyl-, hexyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChI: InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
- IUPAC Standard InChIKey: CYHBDKTZDLSRMY-UHFFFAOYSA-N
- CAS Registry Number: 2349-07-7
- 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. - Other names: Isobutyric acid, hexyl ester; n-Hexyl isobutyrate; Hexyl isobutyrate; 1-Hexyl isobutyrate; Hexyl isobutanoate; n-Hexyl isobutanoate; Hexyl 2-methylpropanoate; Hexyl 2-methylpropionate; NSC 46108; Hexyl alcohol, 2-methylpropionate
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Normal alkane RI, 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 | Innowax | DB-Wax | DB-Wax | Carbowax 20M | Carbowax 20M |
| Column length (m) | 60. | 60. | 60. | 80. | 50. |
| Carrier gas | He | He | H2 | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.2 | 0.22 |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 60. | 60. | 60. | 70. | 80. |
| Tend (C) | 220. | 240. | 220. | 170. | 200. |
| Heat rate (K/min) | 4. | 4. | 3. | 2. | 3. |
| Initial hold (min) | 10. | ||||
| Final hold (min) | 10. | ||||
| I | 1353. | 1342. | 1345. | 1333. | 1336. |
| Reference | Suleimenov, Atazharova, et al., 2003 | Ngassoum, Yonkeu, et al., 1999 | Werkhoff, Güntert, et al., 1998 | Anker, Jurs, et al., 1990 | Mihara, Tateba, et al., 1988 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 50. | 50. | 50. |
| Carrier gas | N2 | N2 | N2 |
| Substrate | |||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 |
| Phase thickness (μm) | |||
| Tstart (C) | 80. | 80. | 80. |
| Tend (C) | 200. | 200. | 200. |
| Heat rate (K/min) | 3. | 3. | 3. |
| Initial hold (min) | |||
| Final hold (min) | |||
| I | 1339. | 1336. | 1339. |
| Reference | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M.,
Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora
in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]
Ngassoum, Yonkeu, et al., 1999
Ngassoum, M.B.; Yonkeu, S.; Jirovetz, L.; Buchbauer, G.; Schmaus, G.; Hammerschmidt, F.-J.H.,
Chemical composition of essential oils of Lantana camara leaves and flowers from Cameroon and Madagascar,
Flavour Fragr. J., 1999, 14, 4, 245-250, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<245::AID-FFJ819>3.0.CO;2-X
. [all data]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [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]
Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]
Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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