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para-tert-butyl quinoline
para-tert-butyl quinoline is a quinoline derivative used as a fragrance agent with characteristic animalic notes reminiscent of castoreum and moss.
General Material Description
para-tert-butyl quinoline is an organic chemical classified as a substituted quinoline, bearing a tert-butyl group at the para position. It appears as a colorless to pale liquid with a molecular formula of C13H15N and a molecular weight of approximately 185.27 g/mol. The compound exhibits distinctive animalic and earthy odor notes, commonly described as reminiscent of castoreum, leather, oakmoss, and vetiver, making it valuable in fragrance compositions. Also known by synonyms such as (1,1-dimethylethyl)quinoline and 4-tert-butyl quinoline, it is linked to the PubChem identifier CID 109127 for reference. Typically derived by chemical synthesis, it is utilized primarily in perfumery for its unique scent characteristics.
Occurrence, Applicability & Potential Uses
para-tert-butyl quinoline does not naturally occur in significant quantities but is synthetically produced for use in fragrance formulations. Its strong animalic and mossy aroma components render it suitable for replicating castoreum or oakmoss effects in perfume compositions. The compound finds application mainly as a perfuming agent in cosmetic products. Regulatory standards such as IFRA (Global) govern its usage levels, recommending a maximum concentration of 1.0% in fragrance concentrates to ensure consumer safety. It is not approved for flavor use. These guidelines facilitate its safe inclusion in various olfactory applications while maintaining compliance with international fragrance regulations.
Physico-Chemical Properties Summary
para-tert-butyl quinoline presents a relatively high boiling point near 286 to 287 degrees Celsius at one atmosphere pressure, which supports its stability in fragrance formulations subjected to elevated temperatures. The compound exhibits a low vapor pressure of 0.005 mmHg at 25 degrees Celsius, indicating low volatility at room temperature and contributing to its lasting presence in scent profiles. Its estimated octanol-water partition coefficient (logP) of about 3.7 suggests a moderate lipophilicity, favoring solubility in alcohol solvents commonly used in perfumery. The flash point is approximately 212 degrees Fahrenheit (100 degrees Celsius), denoting a moderate flammability risk. Water solubility is low but measurable at about 17.97 mg/L at 25 degrees Celsius, while it is soluble in alcohol, allowing flexibility in formulation vehicles.
FAQ
What is para-tert-butyl quinoline and what are its main characteristics?
para-tert-butyl quinoline is a chemical compound belonging to quinoline derivatives, characterized by a tert-butyl substitution at the para position. It is primarily used as a fragrance ingredient, contributing animalic and earthy aroma notes reminiscent of castoreum and moss. The compound has a molecular formula of C13H15N and a molecular weight near 185.27 g/mol. It typically appears as a colorless to pale liquid and is known under several synonyms including (1,1-dimethylethyl)quinoline.
How and where is para-tert-butyl quinoline used, and what are its properties in formulations?
para-tert-butyl quinoline is synthesized for use mainly in perfumery, adding complex animalic and mossy scent facets to fragrances. It is used as a perfuming agent in cosmetics and is notable for its moderate boiling point of 286 to 287 degrees Celsius and low vapor pressure, enabling a persistent fragrance effect. The compound dissolves well in alcohol-based solvents and has a moderate lipophilicity, which assists in blending within typical fragrance mixtures.
What regulatory standards govern para-tert-butyl quinoline and what safety information is available?
para-tert-butyl quinoline's usage in fragrances is regulated by the IFRA Code of Practice (Global), which recommends a maximum concentration of 1.0% in fragrance concentrates. It is not approved for flavoring purposes. Available safety data indicate no classified hazards under OSHA standards, and toxicological profiles have not determined specific oral, dermal, or inhalation toxicity levels. Comprehensive assessments by fragrance industry bodies provide guidance to ensure safe handling and formulation.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
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| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Other Information
| (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 |
| Export Tariff Code: | 2933.40.7050 |
| ChemSpider: | View |
General Material Information
| Preferred name | para-tert-butyl quinoline |
| Trivial Name | (1,1-Dimethylethyl)quinoline |
| Short Description | quinoline, (1,1-dimethylethyl)- |
| Formula | C13 H15 N |
| CAS Number | 61702-91-8 |
| ECHA Number | 262-927-9 |
| FDA UNII | Search |
| Nikkaji Number | J561.524K |
| xLogP3-AA | 3.90 (est) |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 185.26954650879 |
| Boiling Point | 286 to 287°C @ 760 mm Hg |
| Vapor Pressure | 0.005 mmHg @ 25 °C |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 3.741 est |
| Solubility | |
| alcohol | Yes |
| water, 17.97 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Animal | |
| castoreum, leathery, earthy, oakmoss, vetiver | |
| General comment | At 100.00 %. castoreum leather earthy oakmoss vetiver |
Potential Uses
| Applications | |
| Odor purposes | Castoreum , Moss |
| Cosmetic purposes | Perfuming agents |
Safety Information
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 para-tert-butyl quinoline usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| Recommendation for para-tert-butyl quinoline 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):61702-91-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :109127 |
| National Institute of Allergy and Infectious Diseases:Data |
| 5-tert-butylquinoline |
| Chemidplus:0061702918 |