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1-formyl-3-isohexenyl-3-cyclohexene
1-formyl-3-isohexenyl-3-cyclohexene is a fragrance aldehyde noted for its aldehydic citrus and herbal odor profile, mainly used as a perfuming agent.
General Material Description
1-formyl-3-isohexenyl-3-cyclohexene, also known by trivial names such as 3-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carboxaldehyde and marketed under the trade name empetal by Givaudan, is a synthetic aldehyde used predominantly in fragrance formulations. Its molecular formula is C13H20O, reflecting one aldehyde functional group attached to a substituted cyclohexene ring. The compound possesses a distinctive medium-strength odor described as aldehydic, orange, ozonic, fruity, clean, and outdoors, which contributes to a wide range of perfuming applications. This compound can be sourced synthetically and is catalogued under PubChem CID 103649. Due to its clear and citrus-herbal sensory profile, it is valued in complex fragrance accords rather than in isolation.
Occurrence, Applicability & Potential Uses
While not naturally occurring in any significant biological context, 1-formyl-3-isohexenyl-3-cyclohexene plays a significant role in the fragrance industry. Its application as a perfuming agent leverages its aldehydic, citrus, and herbal aromatic qualities to enrich the olfactory complexity of products. This compound is referenced in fragrance safety and regulatory frameworks, including the IFRA Code of Practice (Global), which governs its recommended usage levels in consumer products. It is important to note that it is not used as a flavorant according to current regulations. Its functional profile makes it suitable for formulations intended to evoke fresh, clean, and natural odor impressions.
Physico-Chemical Properties Summary
The compound exhibits a molecular weight near 192.3 Da and features a boiling point range close to 273 to 274°C at atmospheric pressure. Its vapor pressure is low, about 0.006 mmHg at 25°C, signaling low volatility at room temperature. The estimated log P value around 3.63 indicates moderate lipophilicity, supporting its solubility in alcohol solvents but very limited solubility in water. Its flash point is approximately 96°C (205°F), pointing to relative stability under typical handling conditions. These characteristics influence its formulation behavior, particularly favoring its integration in alcohol-based or non-aqueous fragrance systems while contributing to substantivity greater than 48 hours upon 100% application.
FAQ
What is 1-formyl-3-isohexenyl-3-cyclohexene and what are its sensory characteristics?
1-formyl-3-isohexenyl-3-cyclohexene is a synthetic aldehyde used primarily in fragrances. It has a molecular formula of C13H20O and is recognized for a medium-strength aldehydic odor with citrus, herbal, orange, and ozonic nuances. The compound is commercialized under names such as empetal and is notable for its clean and outdoorsy scent profile.
How is 1-formyl-3-isohexenyl-3-cyclohexene used and where does it commonly appear?
This compound is utilized almost exclusively as a perfuming agent in fragrance formulations. It contributes aldehydic, citrus, and herbal olfactory notes to complex fragrance compositions. It does not occur naturally but is synthetically produced for use in perfumes and related consumer products. Its physical properties support its use in alcohol-based perfumes with long-lasting substantivity.
Are there regulations or safety assessments for 1-formyl-3-isohexenyl-3-cyclohexene?
1-formyl-3-isohexenyl-3-cyclohexene is regulated under the IFRA Code of Practice (Global), which provides recommendations for its safe use in fragrance products. Current guidelines indicate it is not intended for flavor applications. Safety data show no specific hazardous classifications under OSHA standards, and precautionary statements are not established. Comprehensive toxicological information remains limited, and users should adhere to established normal handling and formulation practices.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| 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 | 1-formyl-3-isohexenyl-3-cyclohexene |
| Trivial Name | 3-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carboxaldehyde |
| Short Description | empetal (Givaudan) |
| Formula | C13 H20 O |
| CAS Number | 52475-89-5 |
| ECHA Number | 257-943-8 |
| FDA UNII | Search |
| Nikkaji Number | J24.286A |
| xLogP3-AA | 3.00 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| Ernesto Ventós | Givaudan |
| IFF | Ernesto Ventós S.A. |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 192.30160522461 |
| Boiling Point | 273 to 274°C @ 760 mm Hg |
| Vapor Pressure | 0.006 mmHg @ 25 °C |
| Flash Point TCC Value | 96.1 °C TCC |
| logP (o/w) | 3.633 est |
| Solubility | |
| alcohol | Yes |
| water, 4.348 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Aldehydic | |
| aldehydic, orange, ozone, fruity, clean, fresh outdoors | |
| Odor strength | medium |
| Substantivity | > 48 hour(s) at 100.00 % |
| General comment | At 100.00 %. aldehydic orange ozonic fruity clean outdoors |
Potential Uses
| Applications | |
| Odor purposes | Aldehydic , Citrus , Herbal |
| 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 1-formyl-3-isohexenyl-3-cyclohexene 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):52475-89-5 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :103649 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde |
| Chemidplus:0052475895 |