Paraldehyde

• Formula: C₆H₁₂O₃
• Molecular weight: 132.1577
• IUPAC Standard InChI: InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 Copy

  
• IUPAC Standard InChIKey: SQYNKIJPMDEDEG-UHFFFAOYSA-N Copy
• CAS Registry Number: 123-63-7
• 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.
• Stereoisomers:
  • cis-2,4,6-Trimethyl-1,3,5-trioxane
• Other names: 1,3,5-Trioxane, 2,4,6-trimethyl-; s-Trioxane, 2,4,6-trimethyl-; s-Trimethyltrioxymethylene; Acetaldehyde trimer; Elaldehyde; Paraacetaldehyde; Paracetaldehyde; Paral; Pcho; 1,3,5-Trimethyl-2,4,6-trioxane; 2,4,6-Trimethyl-s-trioxane; 2,4,6-Trimethyl-1,3,5-trioxane; 2,4,6-Trimethyl-1,3,5-trioxan; Paraldehyd; Paraldeide; Triacetaldehyde; 2,4,6-Trimethyl-1,3,5-trioxaan; 2,4,6-Trimethyl-1,3,5-trioxacyclohexane; 2,4,6-Trimetil-1,3,5-triossano; Rcra waste number U182; UN 1264; Trimethyl trioxane; NSC 9799
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
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Gas phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (2% CCl4 FOR 3800-1330, 2% CS2 FOR 1330-450 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

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

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Pihlaja and Tuomi, 1970
Pihlaja, K.; Tuomi, M., Bond-Bond interactions in organic oxygen compounds. Part II. Anomalous stablization in cis-2,4,6-trimethyl-1,3,5-trioxane, Suom. Kemistil., 1970, 43, 224-226. [all data]

Clegg G.A., 1969
Clegg G.A., Thermodynamics of polymerization of heterocyclic compounds. Part IV. The heat capacity, entropy, enthalpy and free energy of paraldehyde, Makromol. Chem., 1969, 123, 194-202. [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

van Loon, Linssen, et al., 2005
van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 2005, 90, 3, 417-425, https://doi.org/10.1016/j.foodchem.2004.05.005 . [all data]

Berdague, Denoyer, et al., 1991
Berdague, J.-L.; Denoyer, C.; Le Quéré, J.-L.; Semon, E., Volatile components of dry-cured ham, J. Agric. Food Chem., 1991, 39, 7, 1257-1261, https://doi.org/10.1021/jf00007a012 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Vernin, Metzger, et al., 1993
Vernin, G.; Metzger, J.; Sultan, A.A.M.; El-Shafei, A.K.; Párkányi, C., Heterocyclic compounds in model systems for the Maillard reaction. Reactions of aldehydes with ammonium sulfide in the presence or absence of acetoin, Am. Chem. Soc. Symp. Ser., 1993, 528, 36-55. [all data]

Notes

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• Symbols used in this document:
  

  S°gas	Entropy of gas at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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