Acetic acid n-octadecyl ester
- Formula: C20H40O2
- Molecular weight: 312.5304
- IUPAC Standard InChI: InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
- IUPAC Standard InChIKey: OIZXRZCQJDXPFO-UHFFFAOYSA-N
- CAS Registry Number: 822-23-1
- 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: n-Octadecyl ethanoate; 1-Octadecanol acetate; Octadecanol acetate; Octadecyl acetate; n-Octadecyl acetate; Stearyl acetate; Acetic acid, octadecyl ester; 1-Octadecyl acetate
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | NIST Mass Spectrometry Data Center, 1990. |
| NIST MS number | 118347 |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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 | DB-1 | 180. | 2161. | Furr, Zeng, et al., 1990 | 15. m/0.25 mm/0.25 μm |
| Capillary | SE-30 | 220. | 2193. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Packed | OV-1 | 200. | 2208. | Yamaoka, Shiraishi, et al., 1985 | He, Chromosorb W AW DMCS (80-100 mesh); Column length: 3. m |
| Packed | SE-30 | 180. | 2178. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-351 | 200. | 2516. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | OV-351 | 220. | 2516. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 2211. | Fokialakis, Melliou, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | DB-5 | 2208. | Nogueira, Bittrich, et al., 2001 | 30. m/0.25 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 240. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 2207.3 | Zheng and White, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5 | 2211. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 2211. | Vedernikov and Roschin, 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 280. C @ 10. min; Tstart: 150. C |
| Capillary | Ultra-1 | 2192. | 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 | SLB-5 MS | 2209. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 2209. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Siloxane, 5 % Ph | 2197. | VOC BinBase, 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 2197. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
| Capillary | HP-5 MS | 2205. | Vedernikov and Roschin, 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-5MS | 2208. | Moronkola, Ogunwande, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 200C => 2C/min => 220C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 2521. | Iscan, Kirimer, et al., 2006 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Furr, Zeng, et al., 1990
Furr, H.C.; Zeng, S.; Clifford, A.J.; Olson, J.A.,
Capillary gas chromatography of retinoids (vitamin A compounds) and apo-retinoids: determination of Kováts retention indices,
J. Chromatogr., 1990, 527, 406-413, https://doi.org/10.1016/S0378-4347(00)82124-6
. [all data]
Haken and Korhonen, 1986
Haken, J.K.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates,
J. Chromatogr., 1986, 356, 79-94, https://doi.org/10.1016/S0021-9673(00)91468-7
. [all data]
Yamaoka, Shiraishi, et al., 1985
Yamaoka, R.; Shiraishi, Y.; Ueno, T.; Kuwahara Y.; Fukami, H.,
Structure elucidation of koiganal I and II, the sex pheromones of the webbing clothes moth, using capillary GC/MS,
Mass Spectroscopy, 1985, 33, 3, 189-195. [all data]
Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018
. [all data]
Fokialakis, Melliou, et al., 2003
Fokialakis, N.; Melliou, E.; Magiatis, P.; Harvala, C.; Mitaku, S.,
Composition of the steam volatiles of six Euphorbia spp. from Greece,
Flavour Fragr. J., 2003, 18, 1, 39-42, https://doi.org/10.1002/ffj.1148
. [all data]
Nogueira, Bittrich, et al., 2001
Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J.,
The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae),
Phytochemistry, 2001, 56, 5, 443-452, https://doi.org/10.1016/S0031-9422(00)00213-2
. [all data]
Zheng and White, 2008
Zheng, Y.; White, E.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]
Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A.,
Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system,
J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3
. [all data]
Vedernikov and Roschin, 2010
Vedernikov, D.N.; Roschin, V.I.,
Extractive compounds of Birch Buds (Betula pendula Roth.): I. Composition of fatty acids, hydrocarbons , and esters,
Rus. J. Bioorg. Chem., 2010, 36, 7, 894-898, https://doi.org/10.1134/S1068162010070174
. [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]
Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Moronkola, Ogunwande, et al., 2007
Moronkola, D.O.; Ogunwande, I.A.; Walker, T.M.; Setzer, W.N.; Oyewole, I.O.,
Identification of the main volatile compounds in the leaf and flower of Tithonia diversifolia (Hemsl) Gray,
J. Nat. Med., 2007, 61, 1, 63-66, https://doi.org/10.1007/s11418-006-0019-5
. [all data]
Iscan, Kirimer, et al., 2006
Iscan, G.; Kirimer, N.; Kurkcuoglu, M.; Arabaci, T.; Kupeli, E.; Baser, K.H.C.,
Biological Activity and Composition of the Essential Oils of Achillea schischkinii Sosn. and Achillea aleppica DC. subsp. aleppica,
J. Agric. Food Chem., 2006, 54, 1, 170-173, https://doi.org/10.1021/jf051644z
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
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