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fruity butanate
Fruity butanate is a medium-strength fruity ester known for peach, floral, and woody scents used primarily as a fragrance ingredient.
General Material Description
Fruity butanate, officially named butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester, is a synthetic ester with the molecular formula C14H20O2. It commonly appears as a colorless liquid used in perfumery, providing a characteristic fruity aroma with floral and woody nuances. Known by synonyms such as cyclobutanate and nectarate (IFF), its fragrance profile evokes sweet peach and mango notes alongside subtle balsamic qualities. This compound is classified as a fragrance agent and is typically sourced through chemical synthesis. Its PubChem entry offers comprehensive chemical data and identifiers.
Occurrence, Applicability & Potential Uses
Fruity butanate does not naturally occur in biological systems but finds primary application as a fragrance ingredient in perfumes and personal care products. It contributes to fruity, floral, and woody scent profiles, making it suitable for enhancing fruit and floral accords in fragrance formulations. According to IFRA (Global) guidelines, usage levels up to 10% in fragrance concentrates are recommended to maintain safety and olfactory performance. The compound's moderate substantivity enables it to persist through washing cycles, offering lasting fragrance effects in detergents, shampoos, and fabric softeners.
Physico-Chemical Properties Summary
With a molecular weight of approximately 220.31 g/mol, fruity butanate demonstrates a specific gravity between 1.031 and 1.037 at 25°C and a refractive index ranging from 1.486 to 1.491 at 20°C. It has a boiling point near 293–294°C at standard atmospheric pressure, indicative of moderate volatility. The compound exhibits low vapor pressure around 0.002 mmHg at 25°C, resulting in gradual evaporation and substantive scent retention. Soluble in alcohols and sparingly soluble in water (~18.41 mg/L at 25°C), fruity butanate requires storage in cool, dry, light-protected conditions to maintain stability over at least 24 months. Its lipophilic character, with an estimated logP of 4.48 and XLogP3 value near 3.4, influences its integration in oil-based fragrance systems.
FAQ
What is fruity butanate and what are its main characteristics?
Fruity butanate is a synthetic ester known chemically as butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester. It is primarily used as a fragrance ingredient with a medium-strength fruity odor featuring prominent peach and floral notes along with a woody undertone. The compound typically appears as a colorless liquid with moderate substantivity, allowing its scent to last for extended periods in formulated products.
How is fruity butanate used and where can it be found?
Fruity butanate is mostly utilized in perfumery and fragrance formulations to impart fruity and floral character, including mango and peach nuances, alongside woody accents. It is often incorporated in personal care products such as shampoos, soaps, detergents, and fabric softeners. Its stability in alcohols and ability to persist through washing cycles make it valuable in long-lasting scent applications. The compound is manufactured synthetically and is not commonly found in natural sources.
What regulations and safety standards apply to fruity butanate?
Fruity butanate is classified as a fragrance agent without known hazardous classifications under OSHA's GHS framework. The International Fragrance Association (IFRA) recommends usage limits up to 10% in fragrance concentrates, while it is not approved for flavoring purposes. Safety assessments, such as those by RIFM, indicate no significant toxicity has been reported, though comprehensive data on dermal or inhalation toxicity remains undetermined. Proper storage and handling according to standard safety protocols are advised.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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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: | 2915.60.0000 |
| ChemSpider: | View |
General Material Information
| Preferred name | fruity butanate |
| Trivial Name | Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester |
| Short Description | nectarate (IFF) |
| Formula | C14 H20 O2 |
| CAS Number | 113889-23-9 |
| FDA UNII | Search |
| xLogP3-AA | 3.40 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 220.3117980957 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.579 to 8.629 |
| Refractive Index | 1.486 to 1.491 @ 20 °C |
| Boiling Point | 293 to 294°C @ 760 mm Hg |
| Vapor Pressure | 0.002 mmHg @ 25 °C |
| Flash Point TCC Value | 93.33 °C TCC |
| logP (o/w) | 4.48 |
| 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, 18.41 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| alcoholic lotion | Unspecified |
| antiperspirant | Unspecified |
| deo stick | Unspecified |
| detergent | Unspecified |
| fabric softener | Unspecified |
| hard surface cleaner | Unspecified |
| shampoo | Unspecified |
| soap | Unspecified |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, green, peach, orchid, balsamic, woody | |
| Odor strength | medium |
| Substantivity | 149 hour(s) at 100.00 % |
| Luebke, William tgsc, (2009) | At 100.00 %. fruity green peach orchid balsam woody |
| Useful in a wide variety of fragrances giving a substantive fruity note even through washing cycles. | Pleasant, fruity, peach note with a slight woody undertone |
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 fruity butanate usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Recommendation for fruity butanate 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):113889-23-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :44153588 |
| National Institute of Allergy and Infectious Diseases:Data |
| Chemidplus:0113889239 |