Paraldehyde (CHEM004176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:36:35 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004176
Identification
Common NameParaldehyde
ClassSmall Molecule
DescriptionA trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass132.158 g/mol
Monoisotopic Mass132.079 g/mol
CAS Registry Number123-63-7
IUPAC Name2,4,6-trimethyl-1,3,5-trioxane
Traditional Nameparal
SMILESCC1OC(C)OC(C)O1
InChI IdentifierInChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeySQYNKIJPMDEDEG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trioxanes. Trioxanes 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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e84Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e84Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f73aa84f045e831d84cbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-eb0bbb330df7037330a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-7d1ce0bf472280921818Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-9c5fe2af2a34a0f1f68dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-435a3a910604404881c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-297fb8d6656a6904bc17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-9000000000-5521d98f9d7d523da88bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-9200000000-563a279e2c9ca0c742f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-1648c88bc9d3c0f7a9caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-626ce70022872c1a8363Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a5c-9100000000-bd6564359df9e99046f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-e713c4a8d1fc500b24d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-889bb2641af78f14431eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09117
HMDB IDHMDB0032456
FooDB IDFDB010010
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkParaldehyde
Chemspider ID21106173
ChEBI ID27909
PubChem Compound ID31264
Kegg Compound IDC07834
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=13226912
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=13265663
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=13340987
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17364860
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23118657
6. Gessner PK, Shakarjian MP: Interactions of paraldehyde with ethanol and chloral hydrate. J Pharmacol Exp Ther. 1985 Oct;235(1):32-6.
7. Morris HH 3rd: Current treatment of status epilepticus. J Fam Pract. 1981 Dec;13(7):987-91.
8. EAFUS: Everything Added to Food in the United States.