Undecanoic acid, ethyl ester
- Formula: C13H26O2
- Molecular weight: 214.3443
- IUPAC Standard InChIKey: IAFQYUQIAOWKSB-UHFFFAOYSA-N
- CAS Registry Number: 627-90-7
- 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: Ethyl undecanoate; Ethyl undecylate; n-Undecanoic acid ethyl ester; Ethyl n-undecanoate
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔvapH° | 72. ± 1. | kJ/mol | V | Wiberg and Waldron, 1991 | Heat of hydrolysis; ALS |
ΔvapH° | 71.4 | kJ/mol | N/A | Wiberg and Waldron, 1991 | DRB |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
378.2 | 0.005 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
36.16 | 259.2 | AC | van Miltenburg and Oonk, 2005 | AC |
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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SE-30 | 140. | 1476. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 160. | 1477. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 180. | 1478. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 200. | 1479. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 220. | 1493. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Packed | E-301 | 170. | 1482. | Shashkova, Znamenskaia, et al., 1969 | He, Celite 545 (0.20-0.50 mm); Column length: 2. m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 120. | 1744. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 140. | 1763. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 160. | 1739. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 180. | 1775. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 200. | 1740. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 220. | 1757. | Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Packed | Polyethylene Glycol | 170. | 1774. | Shashkova, Znamenskaia, et al., 1969 | He, Celite 545 (0.20-0.50 mm); Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 1491. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | HP-5MS | 1498. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Capillary | SE-30 | 1483. | Korhonen, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1495.4 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | ZB-Wax | 1737. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min |
Capillary | OV-351 | 1754. | Korhonen, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1732. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1494. | El-Sayed, Heppelthwaite, et al., 2005 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min; Tend: 240. C |
Capillary | HP-5MS | 1496. | Tesevic, Nikicevic, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 4.3 K/min; Tstart: 60. C; Tend: 285. C |
Capillary | DB-1 | 1477. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
Capillary | DB-1 | 1479. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
Capillary | Ultra-1 | 1475. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1491. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1496. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | DB-5 | 1494. | Yusuf and Bewaji, 2011 | Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | BPX-5 | 1498. | se Souza, Cardeal, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) |
Capillary | BPX-5 | 1493. | se Souza, Cardeal, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | SE-30 | 1479. | Vinogradov, 2004 | Program: not specified |
Capillary | OV-101 | 1479. | Shibamoto, 1987 | Column length: 50. m; Column diameter: 0.25 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PEG-20M | 1725. | Narain, Almeida, et al., 2004 | 50. m/0.20 mm/0.20 μm, 40. C @ 5. min, 3. K/min, 180. C @ 30. min |
Capillary | DB-Wax | 1737. | Hayata, Sakamoto, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1732. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1739. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | Carbowax 20M | 1725. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 1725. | Shibamoto, 1987 | Column length: 50. m; Column diameter: 0.25 mm; 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.
Wiberg and Waldron, 1991
Wiberg, K.B.; Waldron, R.F.,
Lactones. 2. Enthalpies of hydrolysis, reduction, and formation of the C4-C13 monocyclic lactones. strain energies and conformations,
J. Am. Chem. Soc., 1991, 113, 7697-7705. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
van Miltenburg and Oonk, 2005
van Miltenburg, J.C.; Oonk, H.A.J.,
Thermal Properties of Ethyl Undecanoate and Ethyl Tridecanoate by Adiabatic Calorimetry,
J. Chem. Eng. Data, 2005, 50, 4, 1348-1352, https://doi.org/10.1021/je050065n
. [all data]
Korhonen, 1985
Korhonen, I.O.O.,
Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 329, 43-56, https://doi.org/10.1016/S0021-9673(01)81894-X
. [all data]
Shashkova, Znamenskaia, et al., 1969
Shashkova, A.A.; Znamenskaia, A.P.; Pas'ko, L.Ya.,
Investigation of esters of odd series halohenated acids with Kovats indices,
Gazovaya Khromatografiya, 1969, 9, 40-47. [all data]
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [all data]
Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d
. [all data]
El-Sayed, Heppelthwaite, et al., 2005
El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M.,
Volatile constituents of fermented sugar baits and their attraction to lepidopteran species,
J. Agric. Food Chem., 2005, 53, 4, 953-958, https://doi.org/10.1021/jf048521j
. [all data]
Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M.,
Volatile components from old plum brandies,
Food Technol. Biotechnol., 2005, 43, 4, 367-372. [all data]
Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Yusuf and Bewaji, 2011
Yusuf, O.K.; Bewaji, C.O.,
GC-MS of volatile components of fermented wheat germ extract,
J. Cereals Oilseeds, 2011, 2, 3, 38-42. [all data]
se Souza, Cardeal, et al., 2009
se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J.,
Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways,
J. Chromatogr. A., 2009, 1216, 14, 2881-2890, https://doi.org/10.1016/j.chroma.2008.10.061
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Shibamoto, 1987
Shibamoto, T.,
Retention Indices in Essential Oil Analysis
in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]
Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S.,
Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique,
Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009
. [all data]
Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517
. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002
. [all data]
Notes
Go To: Top, Phase change data, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point ΔfusH Enthalpy of fusion ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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