(2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal (CED0099627)

Record Information

Version

1.0

Creation Date

2026-03-27 01:01:06 UTC

Update Date

2026-05-20 18:54:48 UTC

Accession Number

CHEM056880

Identification

Common Name

(2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal

Class

Small Molecule

Description

(2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal belongs to the 1,3-dioxanes, a subclass of dioxanes within the organic compounds. This organoheterocyclic compound has the chemical formula C10H16O3. It has been identified in one recorded source, specifically within indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

184.110 g/mol

CAS Registry Number

111127-30-1;51575-61-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C10H16O3/c1-8(5-11)4-9-12-6-10(2,3)7-13-9/h4-5,9H,6-7H2,1-3H3

InChI Key

IKGLKDCWHOWCMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

Meta-dioxane
Enal
Alpha,beta-unsaturated aldehyde
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2087.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	P9WQD7	Mycobacterium tuberculosis	Predicted (SEA)	3.26967
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	3292.63
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	2823.05
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	3629.25
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	1718.37
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	28.8821
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	5022.83
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	13.7793
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	498.079
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	3064.07
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7752.07
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7679.12
Click to view 3D structure	Phospholipase A2	B7UUK1	Apis mellifera	Predicted (SEA)	19.618
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	657.203
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	614.075
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7739.69
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	7592.01
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7659.2
Click to view 3D structure	Asialoglycoprotein receptor 1	P07306	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	0.544945
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	40.793
Click to view 3D structure	Dipeptidase 1	P22412	Sus scrofa	Predicted (SEA)	7.78492
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	3.58106
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	17.6718
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	1.79053