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

2,4,6-triisobutyl-1,3,5-trioxane is an organic compound classified as a substituted 1,3,5-trioxane. This trioxane derivative is characterized by the presence of triisobutyl groups attached at positions 2, 4, and 6 of the trioxane ring. It appears as a colorless to pale liquid with a molecular formula of C₁₅H₃₀O₃ and a molecular weight of approximately 258.4 g/mol. Sensory evaluation reveals a sweet, creamy dairy-like odor that includes notes reminiscent of vanilla, berry, milk chocolate, and cocoa butter. Also known by synonyms like 2,4,6-tris(2-methylpropyl)-1,3,5-trioxane, it is documented in chemical databases such as PubChem. The compound is synthesized chemically rather than sourced naturally. Although it exhibits olfactory profiles similar to certain food aromas, it is primarily studied for informational purposes rather than for commercial fragrance or flavor use.

2,4,6-triisobutyl-1,3,5-trioxane does not naturally occur in biological systems. Its relevance lies mostly in research contexts due to its distinct dairy-like odor. The compound exhibits sensory characteristics associated with sweet, creamy vanilla and chocolate notes, making it a subject of interest in flavor and fragrance chemistry. However, industry standards such as REACH (EU) have not authorized it for use in consumer fragrances or flavor formulations, and thus it remains an informational chemical without practical application in these areas. Its use remains limited to chemical studies rather than commercial exploitation.

This compound has a relatively high molecular weight and a hydrophobic character, reflected by its estimated log P value of approximately 5.1, indicating low water affinity and considerable lipophilicity. It exhibits very low vapor pressure at 25 °C, about 0.002 mmHg, suggesting limited volatility at ambient temperature. The flash point is estimated at 212 °F (approximately 100 °C), emphasizing moderate thermal stability. Water solubility is minimal, around 1.4 mg/L at 25 °C, consistent with its hydrophobic nature. These properties imply limited dispersion in aqueous systems but potential solubility in non-polar solvents. Such physicochemical attributes must be considered in any theoretical formulation context, although actual applications are restricted.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
HMDB (The Human Metabolome Database):	Search
ChemSpider:	View

Safety information

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-mouse LD50 935 mg/kg Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
information only not used for fragrances or flavors
Recommendation for 2,4,6-triisobutyl-1,3,5-trioxane usage levels up to:
	not for fragrance use.
Recommendation for 2,4,6-triisobutyl-1,3,5-trioxane flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :198512

National Institute of Allergy and Infectious Diseases:Data

2,4,6-tris(2-methylpropyl)-1,3,5-trioxane

Chemidplus:0068165402