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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:54 UTC
Update Date2021-10-13 06:23:58 UTC
HMDB IDHMDB0032456
Secondary Accession Numbers
  • HMDB32456
Metabolite Identification
Common NameParaldehyde
DescriptionParaldehyde, also known as paral or paraacetaldehyde, 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. Based on a literature review a significant number of articles have been published on Paraldehyde.
Structure
Data?1563862265
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
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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12.6 °CNot Available
Boiling Point123.00 to 124.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility112 mg/mL at 30 °CNot Available
LogP0.67Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility177 g/LALOGPS
logP10(0.33) g/LALOGPS
logP10(0.88) g/LChemAxon
logS10(0.13) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.73331661259
DarkChem[M-H]-123.98531661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ParaldehydeCC1OC(C)OC(C)O11046.9Standard polar33892256
ParaldehydeCC1OC(C)OC(C)O1795.3Standard non polar33892256
ParaldehydeCC1OC(C)OC(C)O1743.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Paraldehyde EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Paraldehyde EI-B (Non-derivatized)splash10-0005-9000000000-a3f03c0baa80a3369e842018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f73aa84f045e831d84cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paraldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Positive-QTOFsplash10-001i-1900000000-eb0bbb330df7037330a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Positive-QTOFsplash10-00dl-9100000000-7d1ce0bf4722809218182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Positive-QTOFsplash10-004i-9000000000-9c5fe2af2a34a0f1f68d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Negative-QTOFsplash10-001i-0900000000-435a3a910604404881c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Negative-QTOFsplash10-001i-3900000000-297fb8d6656a6904bc172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Negative-QTOFsplash10-00fu-9000000000-5521d98f9d7d523da88b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Positive-QTOFsplash10-006t-9200000000-563a279e2c9ca0c742f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Positive-QTOFsplash10-0002-9000000000-1648c88bc9d3c0f7a9ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Positive-QTOFsplash10-0002-9000000000-626ce70022872c1a83632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 10V, Negative-QTOFsplash10-0a5c-9100000000-bd6564359df9e99046f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 20V, Negative-QTOFsplash10-0a4l-9000000000-e713c4a8d1fc500b24d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraldehyde 40V, Negative-QTOFsplash10-052f-9000000000-889bb2641af78f14431e2021-09-25Wishart LabView Spectrum
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 IDDB09117
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048621
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.. .