1,3-oxathiane, 2-ethyl-4,4-dimethyl-

1,3-oxathiane, 2-ethyl-4,4-dimethyl- is a heterocyclic organic compound characterized by an eight-atom structure incorporating one sulfur and one oxygen atom along with a substituted alkyl backbone. Its molecular formula is C₈H₁₆OS, and it exhibits a notable herbal odor profile often associated with sage, tagette, cassis, minty, sulfury and onion notes when diluted to 1% in dipropylene glycol. This compound is known under synonyms such as 2-ethyl-4,4-dimethyl-1,3-oxathiane and is recognized as an aromatic heterocycle. It is typically sourced synthetically due to its specialized structure and is listed with chemical identifiers including CAS number 444880-09-5. Authoritative chemical databases such as PubChem provide comprehensive information regarding its structure, properties, and applications. The compound's distinctive scent qualities make it of interest mainly in the fragrance industry.

This oxathiane derivative does not naturally occur in biological systems but is synthetically produced for use primarily as a fragrance agent. Its unique herbal and sulfurous aromatic characteristics have identified it as a component for perfumery blends and flavoring formulations, though it is not recommended for flavor use. Usage recommendations and safety assessments align with standards such as IFRA (Global), which provides guidance on fragrance material safety and usage limits. Due to its physicochemical properties—including moderate vapor pressure and solubility—the compound integrates well into fragrance matrices, enhancing herbal or green notes. Its application outside fragrance formulations is limited, focusing principally on olfactory enrichment and structural scent development in consumer products.

1,3-oxathiane, 2-ethyl-4,4-dimethyl- possesses several influential physicochemical properties for formulation. Its molecular weight is approximately 160.28 g/mol, and the structure confers a moderate lipophilicity with an estimated log P of about 2.86, indicating balanced solubility between aqueous and lipophilic phases. The vapor pressure measured around 0.249 mmHg at 25 °C suggests a moderate volatility suitable for fragrance evaporation profiles. The compound’s water solubility is estimated near 723.6 mg/L at 25 °C, supporting some aqueous phase compatibility during formulation. Its flash point was assessed near 82 °C (converted from 180 °F), which assists in defining handling and storage conditions. Together, these properties imply suitability for stable incorporation into fragrance products with controlled evaporation and odor release.

(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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 1,3-oxathiane, 2-ethyl-4,4-dimethyl- flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):444880-09-5

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :18539814

National Institute of Allergy and Infectious Diseases:Data

2-ethyl-4,4-dimethyl-1,3-oxathiane

Chemidplus:0444880095