Pentyl octanoate
- Formula: C13H26O2
- Molecular weight: 214.3443
- IUPAC Standard InChI: InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
- IUPAC Standard InChIKey: GJWGZSBNFSBUPX-UHFFFAOYSA-N
- CAS Registry Number: 638-25-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Amyl caprylate; n-Caprylic acid n-amyl ester; Octanoic acid, pentyl ester; Amyl octanoate; Amyl octoate; N-Amyl n-octanoate
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Phase change data
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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 | 533.36 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.3 K |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 238.7 | K | N/A | Hoback, Parsons, et al., 1943 | Uncertainty assigned by TRC = 0.8 K |
| Tfus | 238.4 | K | N/A | Bilterys and Gisseleire, 1935 | Uncertainty assigned by TRC = 0.5 K |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | V.G.Zaikin, Petrochem. Synth. Inst., Moscow |
| NIST MS number | 280556 |
Gas Chromatography
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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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1468. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
| Capillary | DB-1 | 1469. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1490. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min |
| Capillary | SLB-5 MS | 1446. | Lo Presti, Sciarrone, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 3. K/min, 250. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1491. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 1450. | Lo Presti, Sciarrone, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SE-30 | 1471. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1696. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1700. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1696. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | Carbowax 20M | 1700. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1700. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, 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]
Hoback, Parsons, et al., 1943
Hoback, J.H.; Parsons, D.O.; Bartlett, J.F.,
Some esters of normal aliphatic alcohols and acids,
J. Am. Chem. Soc., 1943, 65, 1606-7. [all data]
Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R.,
Volatile constituents of used frying oils,
J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m
. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Lo Presti, Sciarrone, et al., 2008
Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L.,
Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil,
Flavour Fragr. J., 2008, 23, 4, 249-257, https://doi.org/10.1002/ffj.1878
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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
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- 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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