Pentanoic acid, heptyl ester
- Formula: C12H24O2
- Molecular weight: 200.3178
- IUPAC Standard InChI: InChI=1S/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3
- IUPAC Standard InChIKey: YJARPRLGQQFGOI-UHFFFAOYSA-N
- CAS Registry Number: 5451-80-9
- 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: ENT 30517; Heptyl valerate; Valeric acid, heptyl ester; 39840N; Heptyl pentanoate
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Phase change data
Go To: Top, Gas Chromatography, 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 518.36 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.3 K |
| Tboil | 516.8 | K | N/A | Gartenmeister, 1886 | Uncertainty assigned by TRC = 2. K |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 226.8 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.5 K |
Gas Chromatography
Go To: Top, Phase change data, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 5 CB | 1372. | Hendriks and Bruins, 1983 | 4. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 70. C; Tend: 205. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1376. | Forero, Quijano, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1372. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1614. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bilterys and Gisseleire, 1935
Bilterys, R.; Gisseleire, J.,
Investigations on the Congelation Temperature of Organic Compounds,
Bull. Soc. Chim. Belg., 1935, 44, 567. [all data]
Gartenmeister, 1886
Gartenmeister, R.,
Investigation of the physical characterstics of liquid compounds: vi boiling point and specific volume of normal fatty acid esters,
Justus Liebigs Ann. Chem., 1886, 233, 249-315. [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]
Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Notes
Go To: Top, Phase change data, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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