1-Hexadecanol, acetate
- Formula: C18H36O2
- Molecular weight: 284.4772
- IUPAC Standard InChIKey: LSTDYDRCKUBPDI-UHFFFAOYSA-N
- CAS Registry Number: 629-70-9
- 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: n-Hexadecyl ethanoate; ENT 1025; Acelan A; Hexadecyl acetate; n-Hexadecyl acetate; Palmityl acetate; Cetyl acetate; Acetic acid, hexadecyl ester; 1-Acetoxyhexadecane; Hexadecanyl acetate; 1-Hexadecanol, 1-acetate; NSC 8492; Acrylated lanolin alcohol
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 292.35 | K | N/A | Paquot, Sorba, et al., 1955 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 295.4 | K | N/A | Houtman, Van Steenis, et al., 1946 | Crystal phase 1 phase; Uncertainty assigned by TRC = 1.5 K; TRC |
Tfus | 291.7 | K | N/A | Dollfus, 1864 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 102.3 | kJ/mol | GC | Koutek, Hoskovec, et al., 1997 | Based on data from 373. to 418. K. See also Ova, Koultek, et al., 2000.; AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
70.3 | 446. | A | Stephenson and Malanowski, 1987 | Based on data from 431. to 469. K.; AC |
IR Spectrum
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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
Gas Phase Spectrum
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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)
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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. |
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Origin | NIST Mass Spectrometry Data Center |
NIST MS number | 351780 |
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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | SE-30 | 200. | 1996. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 220. | 1994. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.33 mm |
Packed | OV-101 | 130. | 1976. | Berezkin and Returnsky, 1984 | Chromaton N-AW; Column length: 1. m |
Capillary | OV-101 | 200. | 1991.1 | Komárek, Hornová, et al., 1982 | N2; Column length: 15. m; Column diameter: 0.22 mm |
Packed | SE-30 | 180. | 1984. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 2009. | Srivastava, Srivastava, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; Tstart: 60. C |
Capillary | HP-5MS | 2010. | Asuming, Beauchamp, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 3. K/min, 250. C @ 5. min |
Capillary | HP-1 | 2010. | Raina, Srivastava, et al., 2001 | 50. m/0.25 mm/0.25 μm, He, 100. C @ 7. min, 5. K/min; Tend: 250. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 2010. | Dwivedi, Khan, et al., 2004 | 25. m/0.25 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min) |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 180. | 2309. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 200. | 2312. | Haken and Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 220. | 2312. | 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 | 2010. | 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 | 2009. | Nogueira, Bittrich, et al., 2001 | 30. m/0.25 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | HP-5 | 2009. | Lazari, Skaltsa, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 280. C |
Capillary | DB-5 | 2013. | Marques, McElfresh, et al., 2000 | 30. m/0.25 mm/0.25 μm, 100. C @ 1. min, 5. K/min, 275. C @ 3. min |
Capillary | DB-5 | 2008. | Nogueira, Marsaioli, et al., 1998 | 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 | 2006.9 | Zheng and White, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | HP-5 | 2009. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 2294. | Marques, McElfresh, et al., 2000 | 30. m/0.32 mm/0.25 μm, 100. C @ 1. min, 5. K/min; Tend: 240. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Optima-5 | 1995. | Al-Qudah, Muhaidat, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 3. K/min; Tend: 246. C |
Capillary | DB-1 | 1997. | Ouattara, Koudou, et al., 2007 | 30. m/0.25 mm/0.15 μm, 3. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | PE-5 | 2006. | Pandey-Rai S., Mallavarapu G.R., et al., 2006 | 50. m/0.32 mm/0.25 μm, He, 100. C @ 1. min, 3. K/min; Tend: 280. C |
Capillary | HP-5MS | 2011. | Setzer, Noletto, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min; Tend: 280. C |
Capillary | CP Sil 8 CB | 2004. | Facey, Porter, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 80. C @ 5. min, 3. K/min, 200. C @ 5. min |
Capillary | DB-5 | 2005. | Morteza-Semnani and Saeedi, 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 4. K/min; Tend: 220. C |
Capillary | Ultra-1 | 1990. | 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 | 2003. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | SLB-5 MS | 2009. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-5 | 2009. | Yusuf and Bewaji, 2011 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | DB-5 | 2009. | Yusuf and Bewaji, 2011, 2 | Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | BPX-5 | 2010. | 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 | 2013. | se Souza, Cardeal, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | HP-5MS | 2008. | Moronkola, Ogunwande, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 200C => 2C/min => 220C |
References
Go To: Top, Phase change data, IR Spectrum, 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.
Paquot, Sorba, et al., 1955
Paquot, C.; Sorba, Mme.J.; Wieme, N.,
The Phys. Prop. of Aliphatic Esters Containing Eighteen Carbon Atoms,
Ind. Chim. Belge., 1955, 20, Spec. No. 727. [all data]
Houtman, Van Steenis, et al., 1946
Houtman, J.P.W.; Van Steenis, J.; Heertjes, P.M.,
Recl. Trav. Chim. Pays-Bas, 1946, 65, 781. [all data]
Dollfus, 1864
Dollfus, E.,
Some Cetyl Compounds,
Justus Liebigs Ann. Chem., 1864, 131, 283-91. [all data]
Koutek, Hoskovec, et al., 1997
Koutek, Bohumír; Hoskovec, Michal; Vrkocová, Pavlína; Feltl, Ladislav,
Gas chromatographic determination of vapour pressures of pheromone-like compounds IV. Acetates, a reinvestigation,
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Ova, Koultek, et al., 2000
Ova, P.V.; Koultek, B.; Hoskovec, M.,
Practice Oriented Results on Use and Production of Neem Ingredients and Pheromones VI, H. Kleeberg and C.P.W. Zebitz, ed(s)., Druck and Graphic, Giessen, 2000, 211-218. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [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,
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Berezkin and Returnsky, 1984
Berezkin, V.G.; Returnsky, V.N.,
Calculation of invariant retention indices for a series of aliphatic alcohols and acetates by consideration of adsorption at the interface,
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Komárek, Hornová, et al., 1982
Komárek, K.; Hornová, L.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101,
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Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
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Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V.,
Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India,
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Asuming, Beauchamp, et al., 2005
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Essential oil composition of four Lomatium Raf. species and their chemotaxonomy,
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Essential oil composition of Syzygium aromaticum leaf from Little Andaman, India,
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Dwivedi, Khan, et al., 2004
Dwivedi, S.; Khan, M.; Srivastava, S.K.; Syamasunnder, K.V.; Srivastava, A.,
Essential oil composition of different accessions of Mentha × piperita L. grown on the northern plains of India,
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Composition of the steam volatiles of six Euphorbia spp. from Greece,
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Marques, McElfresh, et al., 2000
Marques, F.A.; McElfresh, J.S.; Millar, J.G.,
Kováts retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends,
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Nogueira, Marsaioli, et al., 1998
Nogueira, P.C.L.; Marsaioli, A.J.; Amaral, M.C.E.; Bittrich, V.,
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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,
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Ouattara, L.; Koudou, J.; Obame, L.C.E.; Karou, D.S.; Traore, A.; Bessiere, J.M.,
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Okumura, T.,
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Mondello, L.,
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Yusuf, O.K.; Bewaji, C.O.,
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Yusuf and Bewaji, 2011, 2
Yusuf, O.K.; Bewaji, C.O.,
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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,
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Moronkola, Ogunwande, et al., 2007
Moronkola, D.O.; Ogunwande, I.A.; Walker, T.M.; Setzer, W.N.; Oyewole, I.O.,
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. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, References
- Symbols used in this document:
Tfus Fusion (melting) point ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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