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citronellyl benzoate
Citronellyl benzoate is a floral-scented ester used primarily as a fragrance agent in perfumes and flavorings, notable for its rose and verbena aroma notes.
General Material Description
Citronellyl benzoate, also known by its IUPAC name 3,7-dimethyl-6-octen-1-yl benzoate, is a synthetic ester characterized by the molecular formula C17H24O2. It appears as a clear liquid primarily utilized for its floral odor qualities reminiscent of rose, verbena, and dried rose petals. Synonyms include benzoic acid 3,7-dimethyl-oct-6-enyl ester and citronellol benzoate among others. This compound belongs to the class of benzoate esters linked to terpene alcohol derivatives. The [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/112049) database provides detailed chemical and structural information for citronellyl benzoate. It is typically obtained via esterification reactions involving citronellol and benzoic acid or extracted in trace amounts from natural floral sources such as the zinchoge flower. Its olfactory appeal and chemical stability make it a valued ingredient in fragrance and flavor formulations.
Occurrence, Applicability & Potential Uses
Citronellyl benzoate occurs naturally in some floral extracts, notably the zinchoge flower. Its application domain includes the flavor and fragrance industry, where it is prized for floral scenting effects. The compound provides notes associated with hyacinth, jonquil, lily, rose, and verbena, serving as a prominent topnote and scent fixer to enhance the longevity and character of perfume compositions. Within the cosmetics sector, it functions as a perfuming agent, offering an aromatic profile that blends well with other floral ingredients. Regulatory guidelines such as those outlined by IFRA (Global) limit citronellyl benzoate usage to concentrations up to 8% in fragrance concentrates, ensuring controlled exposure and compatibility in finished consumer products.
Physico-Chemical Properties Summary
Citronellyl benzoate is a hydrophobic ester exhibiting a molecular weight of approximately 260.38 g/mol. Its specific gravity at 25 °C is close to 0.982, indicating a density slightly less than water. The compound demonstrates limited solubility in water with an estimated value of 0.1509 mg/L at 25 °C, while showing good solubility in alcohol-based solvents. Its partition coefficient (log P) is estimated at 6.054, reflecting high lipophilicity which influences its behavior in formulations and biological systems. The flash point recorded using the tag closed cup method is approximately 163 °C (325 °F), signifying moderate thermal stability during handling. These properties affect citronellyl benzoate's volatility, solvent compatibility, and formulation stability, which are critical parameters for its incorporation into fragrances and flavors.
FAQ
What is citronellyl benzoate and what are its primary characteristics?
Citronellyl benzoate is a synthetic ester compound derived from citronellol and benzoic acid, featuring the molecular formula C17H24O2. It is recognized for its floral odor reminiscent of rose, verbena, and dried petals, often described as fresh and sweetly aromatic. This odorant is used predominantly in the fragrance industry as a perfuming agent and in flavor applications. Its clear liquid form, coupled with low water solubility and a moderate flash point, makes it suitable for various cosmetic and flavor formulations.
Where does citronellyl benzoate occur, and how is it typically used in industry?
Citronellyl benzoate naturally occurs in trace amounts in certain flowers such as the zinchoge flower. Industrially, it is synthesized for use as a fragrance ingredient that imparts floral and rosy notes. The compound serves as a topnote and scent fixer in perfumes, enhancing the longevity and balance of floral fragrance blends. Its applications extend to flavorings, where it contributes aromatic complexity. In cosmetics, citronellyl benzoate functions as a perfuming agent within concentration limits defined by regulatory standards.
What regulations or safety guidelines apply to citronellyl benzoate?
Citronellyl benzoate is subject to usage restrictions under the IFRA (International Fragrance Association) Code of Practice, which recommends a maximum concentration of 8% in fragrance concentrates to ensure safe consumer exposure levels. Safety assessments from organizations such as RIFM support its application within these limits. No significant hazard classifications under OSHA (US) regulations have been established for this compound. It is generally considered safe for use in intended applications when compliance with regulatory guidelines is maintained.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| 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 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | citronellyl benzoate |
| Trivial Name | 6-Octen-1-ol, 3,7-dimethyl-, 1-benzoate |
| Short Description | 3,7-dimethyl-6-octen-1-yl benzoate |
| Formula | C17 H24 O2 |
| CAS Number | 10482-77-6 |
| ECHA Number | 233-988-9 |
| FDA UNII | Search |
| Nikkaji Number | J212.419J |
| COE Number | 60 |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 260.3766784668 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | |
| Flash Point TCC Value | 162.78 °C TCC |
| logP (o/w) | 6.054 est |
| Solubility | |
| alcohol | Yes |
| water, 0.1509 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Floral | |
| verbena, rose, rose dried rose | |
| General comment | At 100.00 %. verbena rose dryed rose petals |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Hyacinth , Jonquil , Lily , Floral , Rose , Rose white rose , Verbena |
| Other purposes | Fixer , Topnotes |
| 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: | |||
| flavor and 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 citronellyl benzoate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):10482-77-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :112049 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3,7-dimethyloct-6-enyl benzoate |
| Chemidplus:0010482776 |