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berry hexanoate
Berry hexanoate is an ester with a fruity, floral aroma reminiscent of raspberry and jasmine, commonly used as a perfuming agent in fragrances.
General Material Description
Berry hexanoate, also known by its IUPAC name ethyl 6-(acetyloxy)hexanoate, is a synthetic ester characterized by a molecular formula of C10H18O4. This compound exhibits a medium-strength fruity and floral odor profile with dominant raspberry and jasmine notes, complemented by subtle balsamic and anisic hints. Common synonyms include berryflor (Givaudan) and jasminoberry (Tadimety). Its structure links it to the larger family of ester-based fragrance ingredients widely employed for imparting fruit and floral nuances. Derived from ethyl hexanoate analogues, berry hexanoate is typically produced via esterification processes. Comprehensive chemical data for this compound are available through databases such as PubChem. It is primarily used in the fragrance industry to enhance or create berry and floral scent accords.
Occurrence, Applicability & Potential Uses
Berry hexanoate is not known to occur naturally in significant quantities but is synthesized for fragrance applications. Its sensory profile—revealing raspberry-like, floral, jasmine, and balsamic aspects—makes it suitable for enhancers in perfumes and other scented consumer products. It blends effectively with floral, woody, and musky notes, as well as ionones such as Isoraldeines. The compound is widely applied as a fragrance agent, classified under regulations including IFRA (International Fragrance Association, Global), which sets usage levels up to 25% in fragrance concentrates. Typical uses span perfuming agents in cosmetics and personal care formulations, contributing fruity, balsamic, and woody nuances in complex accords.
Physico-Chemical Properties Summary
Berry hexanoate possesses physicochemical properties influencing its formulation behavior and stability. It is characterized by a boiling point range near 252 to 253°C at standard atmospheric pressure, indicating moderate volatility suitable for fragrance applications. The compound’s specific gravity ranges between 1.005 and 1.009 at 25°C, while its refractive index varies from 1.426 to 1.43 at 20°C. The estimated logP of approximately 2.0 suggests moderate lipophilicity, impacting solubility and partitioning in formulations. It exhibits low vapor pressure (0.02 mmHg at 25°C), contributing to substantivity in products. Berry hexanoate is soluble in alcohols and marginally soluble in water (125 mg/L at 20°C). Stability is generally good in alcoholic media, soap, toiletries, and candles but moderately reduced in antiperspirant sprays and powder detergents. Storage recommendations include cool, dry conditions away from light and heat. The flash point is reported near 200°F (93°C), guiding safe handling procedures.
FAQ
What is berry hexanoate and what are its main characteristics?
Berry hexanoate is an ester compound known chemically as ethyl 6-(acetyloxy)hexanoate. It is primarily used as a fragrance ingredient owing to its medium-strength fruity and floral aroma, notably reminiscent of raspberry and jasmine with balsamic and anisic undertones. It is a synthetic material widely employed to enrich fragrance compositions with berry and floral notes. This compound is distinct for its good substantivity, meaning it maintains its scent intensity for extended periods, making it valuable in perfumery.
How is berry hexanoate used and where is it typically applied?
Berry hexanoate is mainly applied as a perfuming agent in various fragrance formulations. It integrates well with floral, woody, and musky accord components, as well as with other aroma chemicals such as Isoraldeines and ionones. The compound’s aroma enhances berry, cyclamen, and jasmine-like scent qualities. It is utilized in products like perfumes, toiletries, soaps, and candles. Regulatory guidelines, such as those from IFRA (Global), govern its usage concentration, typically allowing up to 25% in fragrance concentrates to ensure safety and performance.
What safety considerations and regulations apply to berry hexanoate?
Berry hexanoate is classified as an irritant under European standards, capable of causing irritation to eyes, respiratory system, and skin. Precautionary measures recommend wearing protective clothing and eye protection when handling. According to the IFRA Code of Practice (Global), use in fragrance concentrates is limited to 25% maximum, and it is not approved for flavor uses. Its oral toxicity for rats is relatively low with an LD50 over 5000 mg/kg, but dermal and inhalation toxicities are not fully determined. Proper storage in sealed containers protected from heat and light is advised to maintain stability and safety.
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 |
Literature & References
| ethyl 6-acetyloxyhexanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 104986-28-9 |
| Pubchem (cid): | 113640 |
| Pubchem (sid): | 135071154 |
| Publications by US Patents | |
| 4,668,433 - Novel derivatives of 6-hydroxyhexanoates as fragrance ingredients | |
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 | berry hexanoate |
| Trivial Name | Ethyl 6-(acetyloxy)hexanoate |
| Short Description | berryflor (Givaudan) |
| Formula | C10 H18 O4 |
| CAS Number | 104986-28-9 |
| FDA UNII | 1OAQ63V3NJ |
| Nikkaji Number | J1.552.374C |
| MDL | MFCD00672179 |
| xLogP3-AA | 1.40 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | Givaudan |
| Lluch Essence | Moellhausen |
| Penta International | Tadimety Aromatics |
| The Perfumers Apprentice | Vigon International |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 202.25025939941 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.363 to 8.396 |
| Refractive Index | 1.426 to 1.43 @ 20 °C |
| Boiling Point | 252 to 253°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.02 mmHg @ 25 °C |
| Flash Point TCC Value | 93.33 °C TCC |
| logP (o/w) | 2 |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| water, 125 mg/L @ 20 °C (exp) | Yes |
| Stability | |
| alcoholic - good | Unspecified |
| antiperspirant spray - moderate | Unspecified |
| APC (pH = 10) - poor | Unspecified |
| candles - good | Unspecified |
| damp fabric - moderate | Unspecified |
| dry fabric - poor | Unspecified |
| liquid bleach - poor | Unspecified |
| pH = 2 - poor | Unspecified |
| powder detergent - moderate | Unspecified |
| powder detergent + activator - moderate | Unspecified |
| soap - good | Unspecified |
| toiletries - good | Unspecified |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, floral, anisic, fresh, raspberry, jasmin, balsamic | |
| Odor strength | medium |
| Substantivity | 24 hour(s) at 100.00 % |
| Luebke, William tgsc, (2006) | At 100.00 %. fruity floral anisic fresh raspberry jasmin |
| Berryflor is a floral, fruity, raspberry-like product with jasmine, anise and balsamic aspects. It blends well with floral, woody and musky notes, and with the Isoraldeines and other ionones. It enriches and softens accords in all fields of perfumery. | Fruity, Floral, Fresh, Balsamic |
| General comment | Fruity, Floral-Anisic, Fresh, Balsamin with Jasmine notes |
Potential Uses
| Applications | |
| Odor purposes | Balsam , Berry , Cyclamen , Floral , Fruit , Jasmin , Lily , Musk , Raspberry , Woody |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| 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-rat LD50 5044 mg/kg | |
| 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 berry hexanoate usage levels up to: | |||
| 25.0000 % in the fragrance concentrate. | |||
| Recommendation for berry hexanoate 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):104986-28-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :113640 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| ethyl 6-acetyloxyhexanoate |
| Chemidplus:0104986289 |