5-mercapto-6-undecanone

5-mercapto-6-undecanone, also known by its systematic name 5-sulfanylundecan-6-one, is an organic molecule containing eleven carbon atoms, one oxygen atom, and one sulphur atom, with the molecular formula C₁₁H₂₂OS. It appears as a chemical substance noted for its herbal odor profile, which is described as reminiscent of grapefruit and vetiver notes at low concentrations (0.10% in propylene glycol). The compound belongs to a class of sulphur-containing ketones often studied for their unique sensory characteristics. It is listed under CAS number 66427-21-2 and is documented in chemical databases such as PubChem. This substance is typically derived through synthetic organic processes rather than extraction from natural sources and is primarily used for information purposes, with no current application in fragrance or flavor formulations.

5-mercapto-6-undecanone is not naturally prevalent in biological systems and is chiefly recognized for its sulfur-based herbal odor qualities. Although its scent profile includes grapefruit and vetiver-like characteristics, it is not employed in commercial fragrance or flavor products. Usage guidelines state that it is not intended for fragrance or flavor applications. Standards such as FEMA (US) have no established usage recommendations for this compound in consumer products, limiting its practical application to informational and analytical research contexts. Its unique odor facets suggest potential roles in odorant research related to citrus and woody aromatic profiles, despite the absence of direct formulation uses.

The compound has a molecular weight of approximately 202.36 g/mol and exhibits moderate lipophilicity with an estimated XLogP of 4.00. It possesses limited aqueous solubility, around 38.49 mg/L at 25 °C, indicating moderate water miscibility likely influenced by the presence of both a ketone group and a sulphanyl functional group. These physicochemical features affect its behavior in solution, formulation compatibility, and volatility. The molecular structure, including a ketone at position six and mercapto substitution at position five, contributes to its characteristic odor and moderate solubility, which collectively influence its sensory impact in analytical systems.

(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:
information only not used for fragrances or flavors
Recommendation for 5-mercapto-6-undecanone usage levels up to:
	not for fragrance use.
Recommendation for 5-mercapto-6-undecanone 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 :20372968

National Institute of Allergy and Infectious Diseases:Data

5-sulfanylundecan-6-one