ContaminantDB: Paraldehyde

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:35 UTC

Update Date

2026-05-14 19:02:39 UTC

Accession Number

CHEM004176

Identification

Common Name

Paraldehyde

Class

Small Molecule

Description

A 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Trimethyl-2,4,6-trioxane	ChEBI
2,4,6-Trimethyl-S-trioxane	ChEBI
Acetaldehyde trimer	ChEBI
Paraacetaldehyde	ChEBI
Paracetaldehyde	ChEBI
Paral	ChEBI
Paraldehyd	ChEBI
2,4,6-Trimethyl-1,3,5-trioxaan	HMDB
2,4,6-Trimethyl-1,3,5-trioxacyclohexane	HMDB
2,4,6-Trimethyl-1,3,5-trioxan	HMDB
2,4,6-Trimethyl-1,3,5-trioxane	HMDB
2,4,6-Trimetil-1,3,5-triossano	HMDB
Acetaldehyde, trimer	HMDB
cis-2,4,6-Trimethyl-1,3,5-trioxane	HMDB
Elaldehyde	HMDB
p-Acetaldehyde	HMDB
Paraldehyde draught (BPC 1973)	HMDB
Paraldehyde enema (BPC 1973)	HMDB
Paraldeide	HMDB
PCHO	HMDB
S-Trimethyltrioxymethane	HMDB
S-Trimethyltrioxymethylene	HMDB
Triacetaldehyde	HMDB
Trimethyl trioxane	HMDB

Chemical Formula

C₆H₁₂O₃

Average Molecular Mass

132.158 g/mol

Monoisotopic Mass

132.079 g/mol

CAS Registry Number

123-63-7

IUPAC Name

2,4,6-trimethyl-1,3,5-trioxane

Traditional Name

paral

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 Key

SQYNKIJPMDEDEG-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trioxanes

Sub Class

Not Available

Direct Parent

Trioxanes

Alternative Parents

Substituents

1,3,5-trioxane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trioxane (CHEBI:27909 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	177 g/L	ALOGPS
logP	0.33	ALOGPS
logP	0.88	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.09 m³·mol⁻¹	ChemAxon
Polarizability	14.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-a3f03c0baa80a3369e84	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-a3f03c0baa80a3369e84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-f73aa84f045e831d84cb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-eb0bbb330df7037330a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9100000000-7d1ce0bf472280921818	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-9c5fe2af2a34a0f1f68d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-435a3a910604404881c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-297fb8d6656a6904bc17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fu-9000000000-5521d98f9d7d523da88b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9200000000-563a279e2c9ca0c742f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-1648c88bc9d3c0f7a9ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-626ce70022872c1a8363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a5c-9100000000-bd6564359df9e99046f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-e713c4a8d1fc500b24d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-889bb2641af78f14431e	Spectrum