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butyl nonanoate
Butyl nonanoate is a fruity floral ester primarily used as a flavor and fragrance agent with apricot, orange, and rose notes.
General Material Description
Butyl nonanoate is an ester compound derived from nonanoic acid and butanol, classified under the molecular formula C13H26O2. It appears as a clear liquid with organoleptic properties characterized by floral, fruity, and fresh notes reminiscent of orange, apricot, and rose. This ester is also known by synonyms such as butyl pelargonate and nonanoic acid butyl ester. It functions primarily as a flavor and fragrance agent. The compound is naturally found in substances like brandy, grape brandy, and the plant species Hierochloe odorata. Detailed chemical information is available via databases such as PubChem. Butyl nonanoate is synthesized or extracted for incorporation in perfumery and flavoring applications.
Occurrence, Applicability & Potential Uses
Butyl nonanoate occurs naturally in products including brandy, grape brandy, and wines, as well as in the plant Hierochloe odorata. Its occurrence in these sources contributes to their characteristic aroma profiles. This ester is utilized in the flavor and fragrance industries, where it imparts fruity and floral notes such as apricot, orange, and rose. It is employed in formulations to enhance scent complexity and flavor depth. The use of butyl nonanoate in fragrance products follows guidelines established by IFRA (International Fragrance Association, Global), which recommend maximum usage levels up to 6.0% in fragrance concentrates. Such regulatory frameworks ensure safe applications in consumer products.
Physico-Chemical Properties Summary
Butyl nonanoate is a moderately hydrophobic ester with a molecular weight of approximately 214.35 g/mol. It exhibits a specific gravity between 0.849 and 0.855 at 25 °C and a refractive index ranging from 1.423 to 1.429 at 20 °C. The compound has a low vapor pressure, about 0.0214 mmHg at 25 °C, and an estimated logP value of 5.371, indicating significant lipophilicity. Its flash point is estimated at 229 °F, identifying it as relatively stable under normal handling conditions. The ester is soluble in alcohol and has limited solubility in water. These properties influence its behavior in formulation systems, particularly in flavor and fragrance blends where solvent compatibility and volatility impact final product characteristics.
FAQ
What is butyl nonanoate and what are its main characteristics?
Butyl nonanoate is an ester formed from nonanoic acid and butanol, possessing the molecular formula C13H26O2. It is known for its fruity and floral aroma, with notes that recall apricot, orange, and rose. This compound is commonly used as a flavor and fragrance agent due to its pleasant scent profile. It naturally occurs in certain alcoholic beverages such as brandy and wine, as well as in the plant Hierochloe odorata.
Where does butyl nonanoate occur naturally and how is it used industrially?
Butyl nonanoate is found naturally in some fruit brandies, wines, and specific plants contributing to their aroma. Industrially, it is employed in the flavor and fragrance sectors to add fruity and floral notes to perfumes, cosmetic formulations, and flavorings. Its use is regulated to ensure safety, and it is appreciated for the complexity it adds to compositional blends in consumer products.
What regulatory standards apply to butyl nonanoate and how is it sourced?
Butyl nonanoate is subject to regulation by organizations such as IFRA (Global), which sets usage limits in fragrance formulations—up to 6.0% in concentrate. It is evaluated for safety by agencies including the European Food Safety Authority (EFSA). Commercially, the compound is sourced either by extraction from natural materials where it occurs or manufactured synthetically to ensure purity and consistency for industrial applications.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
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| 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 |
| Export Tariff Code: | 2915.90.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | butyl nonanoate |
| Trivial Name | Butyl nonanoate |
| Short Description | nonanoic acid, butyl ester |
| Formula | C13 H26 O2 |
| CAS Number | 50623-57-9 |
| Flavis Number | 9.334 |
| ECHA Number | 256-661-2 |
| FDA UNII | 9YX9F28J2N |
| Nikkaji Number | J115.092H |
| xLogP3-AA | 4.90 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | Inoue Perfumery |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 214.34861755371 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.065 to 7.114 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.065 to 7.114 |
| Refractive Index | 1.423 to 1.429 @ 20 °C |
| Vapor Pressure | 0.0214 mmHg @ 25 °C |
| Flash Point TCC Value | 109.44 °C TCC |
| logP (o/w) | 5.371 est |
| Solubility | |
| alcohol | Yes |
| water, 1.130 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Floral | |
| orange, apricot, rose | |
| General comment | At 100.00 %. orange apricot rose |
Occurrences
| (data available) |
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 butyl nonanoate usage levels up to: | |||
| 6.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.30 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :39742 |
| National Institute of Allergy and Infectious Diseases:Data |
| butyl nonanoate |
| Chemidplus:0050623579 |