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fir carboxylate
Fir carboxylate is a fragrance ingredient known for its medium balsamic odor with pine and woody notes, commonly used in perfuming agents.
General Material Description
Fir carboxylate, also known by its preferred synonym methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate, is a bicyclic methyl ester compound represented by the molecular formula C11H18O2. It appears as a colorless liquid and is recognized for its balsamic olfactory profile enriched with green, pine, fruity, and woody notes. Among its various synonyms are cistulate, methylcamphenoate, and 2,2-dimethyl bicyclo(2.2.1)heptane-3-carboxylic acid methyl ester. This compound is primarily sourced or synthesized for use in fragrance formulations. For precise chemical data and linking, it is cataloged under PubChem (CID 103659), providing standardized information critical for research and industrial applications. Fir carboxylate's distinct aroma and physicochemical characteristics make it valuable in perfumery to enhance and modify scent profiles.
Occurrence, Applicability & Potential Uses
Fir carboxylate occurs predominantly as a fragrant component mimicking natural pine resin and cistus notes, contributing to the sensory complexity of various plants with resinous balsam qualities. It is extensively applied in the fragrance industry as a perfuming agent, imparting amber and woody tones combined with fresh, herbal, pine, and sage nuances. FIR carboxylate's unique aromatic profile adds diffusivity and warmth in complex fragrance accords. Its use is regulated under IFRA (International Fragrance Association) standards, which recommend concentration limits to ensure safe and effective utilization in fragrance concentrates. The compound is not intended for flavoring purposes but is valued for enhancing aromatic compositions in personal care and household products.
Physico-Chemical Properties Summary
Fir carboxylate exhibits physicochemical properties that influence its handling and performance in formulations. It has an estimated logP of 3.235, indicating moderate lipophilicity and potential for good skin penetration when used in topical applications. The compound's specific gravity ranges from 1.002 to 1.007 at 25 °C, presenting a density slightly above water. Its refractive index varies between 1.466 and 1.47 at 20 °C, which relates to its optical clarity and concentration in mixtures. The vapor pressure measures approximately 0.148 mmHg at 25 °C, signifying moderate volatility conducive to fragrance release over time. Its flash point near 94 °C (201 °F) suggests reasonable thermal stability during processing. Fir carboxylate dissolves in alcohol and demonstrates very limited solubility in water (estimated 66.57 mg/L at 25 °C), favoring use in alcohol-based fragrance formulations over aqueous systems.
FAQ
What is fir carboxylate and what are its primary characteristics?
Fir carboxylate is a bicyclic methyl ester known chemically as methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate. It is recognized for its medium-strength balsamic odor with pine, woody, and green notes. Widely employed as a fragrance agent, it enhances scent compositions with fresh and natural resinous elements.
How is fir carboxylate used and where is it typically found?
This compound is used mainly in perfuming products where it contributes amber, balsamic, pine, and herbal fragrance nuances. It is primarily applied in fragrance concentrates and personal care formulations to impart diffusivity and complexity. Fir carboxylate derives from or mimics natural pine and cistus aromatic components and is not utilized as a flavoring agent.
Are there regulations governing the use of fir carboxylate in fragrances?
Yes, fir carboxylate use is governed by the IFRA (International Fragrance Association) standards, which set recommended maximum concentration levels to ensure safe inclusion in fragrance products. Specifically, use levels up to 2.0% in fragrance concentrates are recommended. It is not authorized for flavor use, and safety assessments indicate no significant hazards under standard handling conditions.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| Google Books | Start search |
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| Perfumer & Flavorists | Start search |
| 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 |
| ChemSpider: | View |
General Material Information
| Preferred name | fir carboxylate |
| Trivial Name | Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate |
| Short Description | cistulate (Givaudan) |
| Formula | C11 H18 O2 |
| CAS Number | 52557-97-8 |
| ECHA Number | 258-005-0 |
| FDA UNII | Search |
| xLogP3-AA | 2.80 (est) |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 182.26286315918 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.338 to 8.379 |
| Refractive Index | 1.466 to 1.47 @ 20 °C |
| Vapor Pressure | 0.148 mmHg @ 25 °C |
| Flash Point TCC Value | 93.89 °C TCC |
| logP (o/w) | 3.235 est |
| Solubility | |
| alcohol | Yes |
| water, 66.57 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Balsamic | |
| natural, pine, fir needle, green, fruity, woody | |
| Odor strength | medium |
| Substantivity | 28 hour(s) at 100.00 % |
| Luebke, William tgsc, (1991) | At 100.00 %. natural pine fir green fruity woody |
| Cistulate is a Mediterranean pine ingredient with a cistus character. At levels of up to 2% Cistulate modifies and freshens the top notes particularly in herbal and pine fragrances adding diffusivity, warmth and interest. | Pine, Citrus, Fresh |
Potential Uses
| Applications | |
| Odor purposes | Amber , Balsam , Fresh and clean , Herbal , Pine , Sage , Woody |
| Other purposes | Fir , Natural |
| 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: | |
| oral-mammal (species unspecified) LD50 5000 mg/kg Pesticide & Toxic Chemical News. Vol. 9(45), Pg. 4, 1981. | |
| 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 fir carboxylate usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Recommendation for fir carboxylate 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):52557-97-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :103659 |
| National Institute of Allergy and Infectious Diseases:Data |
| methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate |
| Chemidplus:0052557978 |