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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:54 UTC
Update Date2019-01-11 19:44:43 UTC
HMDB IDHMDB0032456
Secondary Accession Numbers
  • HMDB32456
Metabolite Identification
Common NameParaldehyde
DescriptionParaldehyde is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1547235883
Synonyms
ValueSource
1,3,5-Trimethyl-2,4,6-trioxaneChEBI
2,4,6-Trimethyl-S-trioxaneChEBI
Acetaldehyde trimerChEBI
ParaacetaldehydeChEBI
ParacetaldehydeChEBI
ParalChEBI
ParaldehydChEBI
2,4,6-Trimethyl-1,3,5-trioxaanHMDB
2,4,6-Trimethyl-1,3,5-trioxacyclohexaneHMDB
2,4,6-Trimethyl-1,3,5-trioxanHMDB
2,4,6-Trimethyl-1,3,5-trioxaneHMDB
2,4,6-Trimetil-1,3,5-triossanoHMDB
Acetaldehyde, trimerHMDB
cis-2,4,6-Trimethyl-1,3,5-trioxaneHMDB
ElaldehydeHMDB
P-AcetaldehydeHMDB
Paraldehyde draught (BPC 1973)HMDB
Paraldehyde enema (BPC 1973)HMDB
ParaldeideHMDB
PCHOHMDB
S-TrimethyltrioxymethaneHMDB
S-TrimethyltrioxymethyleneHMDB
TriacetaldehydeHMDB
Trimethyl trioxaneHMDB
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name2,4,6-trimethyl-1,3,5-trioxane
Traditional Nameparal
CAS Registry Number123-63-7
SMILES
CC1OC(C)OC(C)O1
InChI Identifier
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeySQYNKIJPMDEDEG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as trioxanes. These are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrioxanes
Sub ClassNot Available
Direct ParentTrioxanes
Alternative Parents
Substituents
  • 1,3,5-trioxane
  • Oxacycle
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point12.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility112 mg/mL at 30 °CNot Available
LogP0.67Not Available
Predicted Properties
PropertyValueSource
Water Solubility177 g/LALOGPS
logP0.33ALOGPS
logP0.88ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.09 m³·mol⁻¹ChemAxon
Polarizability14.15 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e84JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e84JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f73aa84f045e831d84cbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-eb0bbb330df7037330a2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-7d1ce0bf472280921818JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-9c5fe2af2a34a0f1f68dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-435a3a910604404881c5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-297fb8d6656a6904bc17JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-9000000000-5521d98f9d7d523da88bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010010
KNApSAcK IDNot Available
Chemspider ID21106173
KEGG Compound IDC07834
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkParaldehyde
METLIN IDNot Available
PubChem Compound31264
PDB IDNot Available
ChEBI ID27909
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Gessner PK, Shakarjian MP: Interactions of paraldehyde with ethanol and chloral hydrate. J Pharmacol Exp Ther. 1985 Oct;235(1):32-6. [PubMed:4045725 ]
  2. Morris HH 3rd: Current treatment of status epilepticus. J Fam Pract. 1981 Dec;13(7):987-91. [PubMed:7310361 ]
  3. (). EAFUS: Everything Added to Food in the United States.. .