1-(2-tert-butyl cyclohexyl)-4-(pyrrolidine-1-carbonyl) pyrrolidin-2-one

1-(2-tert-butyl cyclohexyl)-4-(pyrrolidine-1-carbonyl) pyrrolidin-2-one is a synthetic chemical characterized by the molecular formula C19H32N2O2 and a molecular weight of approximately 320.48. This compound is a member of the pyrrolidinone class, distinguished by its pyrrolidine and cyclohexyl functional groups. It presents as a compound with a bitter, quinine-like flavor profile, exhibiting additional sensory notes described as drying, greasy, and burning effects when dissolved in water at concentrations around 40 ppm. Synonyms include variations with minor spacing or hyphenation differences, reflecting the systematic IUPAC name and trivial equivalents. It is predominantly used for informational and research purposes and is not incorporated in fragrance or flavor formulations. For chemical reference, the compound is linked to PubChem (CID 69670058), providing detailed structural and safety data. It can be derived or synthesized for experimental applications rather than commercial sensory use.

This compound does not naturally occur in biological systems and is primarily recognized through synthetic routes. Its usage is limited to informational and possibly research domains; there is no established application in fragrance or flavor industries due to its pronounced bitter taste and lack of complexity desirable for odor or flavor enhancement. Regulatory guidelines, including those found under FEMA (US) standards, do not recommend usage for consumable flavors or fragrances. As such, it serves as a reference chemical for studying bitterness and sensory properties in aqueous solutions, rather than an active ingredient in consumer products.

1-(2-tert-butyl cyclohexyl)-4-(pyrrolidine-1-carbonyl) pyrrolidin-2-one displays moderate hydrophobicity with an estimated XLogP3 value of 2.80, suggesting some affinity for organic phases. It has a limited solubility in water, approximately 11.13 mg/L at 25 °C, which influences its behavior in formulation matrices, especially aqueous systems. The molecular structure includes both aliphatic cyclohexyl and nitrogen-containing pyrrolidinone rings, which contribute to its physicochemical profile and sensory characteristics. These features affect its dispersion and sensory impact in tested environments, primarily resulting in a notable bitter and burning taste sensation. Due to the absence of extensive toxicological data, prudent handling during research and evaluation is recommended.

	1-(2-tert-butylcyclohexyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	69670058
Pubchem (cas):	NF0575

(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

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 1-(2-tert-butyl cyclohexyl)-4-(pyrrolidine-1-carbonyl) pyrrolidin-2-one usage levels up to:
	not for fragrance use.
Recommendation for 1-(2-tert-butyl cyclohexyl)-4-(pyrrolidine-1-carbonyl) pyrrolidin-2-one flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

Laboratory Chemical Safety Summary :69670058

1-(2-tert-butylcyclohexyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one