Hexanoic acid, 2-methylpropyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: UXUPPWPIGVTVQI-UHFFFAOYSA-N
- CAS Registry Number: 105-79-3
- 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: Hexanoic acid, isobutyl ester; Isobutyl caproate; Isobutyl hexanoate; 2-Methylpropyl hexanoate; n-Caproic acid isobutyl ester; iso-Butyl n-hexanoate
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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 | CP-Wax CB | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | Helium | He | He | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 50. | 30. | 40. | 40. | 60. |
Tend (C) | 150. | 210. | 230. | 230. | 220. |
Heat rate (K/min) | 2. | 5. | 4. | 6. | 2. |
Initial hold (min) | 2. | 2. | 4. | ||
Final hold (min) | 5. | 15. | 15. | ||
I | 1353. | 1356. | 1373. | 1355. | 1353. |
Reference | Alves, da Penha, et al., 2012 | Kumazawa, Itobe, et al., 2008 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | Jiang and Kubota, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Carbowax 20M | Carbowax 20M | Carbowax 20M |
Column length (m) | 60. | 60. | 50. | 50. | 50. |
Carrier gas | He | H2 | N2 | N2 | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | ||||
Tstart (C) | 60. | 60. | 80. | 80. | 80. |
Tend (C) | 220. | 220. | 200. | 200. | 200. |
Heat rate (K/min) | 2. | 3. | 3. | 3. | 3. |
Initial hold (min) | 4. | ||||
Final hold (min) | |||||
I | 1353. | 1357. | 1346. | 1350. | 1346. |
Reference | Jiang and Kubota, 2004 | Werkhoff, Güntert, et al., 1998 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | Carbowax 20M |
Column length (m) | 50. |
Carrier gas | N2 |
Substrate | |
Column diameter (mm) | 0.22 |
Phase thickness (μm) | |
Tstart (C) | 80. |
Tend (C) | 200. |
Heat rate (K/min) | 3. |
Initial hold (min) | |
Final hold (min) | |
I | 1350. |
Reference | Mihara, Tateba, et al., 1987 |
Comment | 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.
Alves, da Penha, et al., 2012
Alves, V.C.C.; da Penha, M.F.A.; Pinto, N. deO.F.; Garruti, D. dosS.,
Volatile compounds profile of Musa FHIA 02: an option to counter losses by Black Sigatoka,
Nat. Prod. J., 2012, 5, 55-60. [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]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
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]
Jiang and Kubota, 2004
Jiang, L.; Kubota, K.,
Differences in the volatile components and their odor characteristics of green and ripe fruits and dried pericarp of Japanese pepper (Xanthoxylum piperitum DC.),
J. Agric. Food Chem., 2004, 52, 13, 4197-4203, https://doi.org/10.1021/jf030663a
. [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]
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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