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2-heptyl butyrate
2-heptyl butyrate is an ester known for its fruity and green odor, naturally found in fruits and cheeses, used for flavor and fragrance purposes.
General Material Description
2-heptyl butyrate, also known as 2-heptyl butanoate and by several related synonyms, is an organic ester with the molecular formula C11H22O2. It is typically encountered as a colorless liquid with a distinctive fruity aroma, accompanied by green, cheesy, and walnut-like notes. This ester is part of the flavor and fragrance chemical group and is included in databases such as PubChem for controlled vocabulary referencing. Its sensory profile makes it valuable in the food and cosmetic industries where it contributes to flavor enhancement and fragrance formulation. The compound naturally occurs in various fruits and dairy products, indicating its biosynthetic origin or formation during food processing.
Occurrence, Applicability & Potential Uses
2-heptyl butyrate is naturally found in a range of foods including banana, beer, blue cheese, guava, passion fruit, pineapple, and wild strawberry. Its presence in these foods contributes to their characteristic flavor profiles. Due to its fruity and subtle green and cheesy odor, it is employed as a flavor and fragrance agent, often delivering floral and spicy notes in formulations. The substance is regulated under FEMA (US) standards, where it is assigned FEMA number 3981 and evaluated for safety and use levels. Its approved application in flavor and fragrance formulations underscores its relevance to the food industry and perfumery.
Physico-Chemical Properties Summary
This compound has a molecular weight of approximately 186.29 g/mol and exhibits a specific gravity ranging from 0.855 to 0.86 at 25°C. It has a refractive index between 1.413 and 1.417 at 20°C. The estimated logP value of about 4.2 suggests moderate lipophilicity, influencing its solubility and distribution in formulations. Solubility data indicate that while it is soluble in alcohols and sparingly soluble in water (about 12.56 mg/L at 25°C), it is generally considered insoluble in water under standard conditions. It has a relatively low vapor pressure of 0.158 mmHg at 25°C and a flash point near 83°C (181°F), indicating limited volatility and a moderate flash point relevant to handling and storage considerations in industrial use.
FAQ
What is 2-heptyl butyrate and what are its key characteristics?
2-heptyl butyrate is an ester compound with the molecular formula C11H22O2. It produces a fruity odor complemented by green, cheesy, and walnut notes. This ester is used primarily in flavor and fragrance applications to impart floral and spicy sensory qualities. It occurs naturally in various fruits like banana and guava, as well as in blue cheese and other dairy products.
Where is 2-heptyl butyrate commonly found and how is it used?
The compound is naturally present in several foods, including bananas, pineapples, passion fruits, beer, and blue cheese, contributing distinct aromatic components. It is applied as a flavor and fragrance agent in food products and perfume formulations, regulated according to FEMA (US) guidelines to ensure safe use levels. Its sensory profile makes it valuable for enhancing and mimicking natural fruit and floral aromas.
What regulations and safety standards govern the use of 2-heptyl butyrate?
2-heptyl butyrate is assigned FEMA number 3981 and is recognized under FEMA (US) standards for flavor substances. Safety assessments conducted by organizations such as IFRA (Global) provide guidelines, recommending usage levels up to 5% in fragrance concentrates. Toxicological data indicate no classified hazards under OSHA standards, and it is generally regarded as safe within established intake thresholds for food and fragrance applications.
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 |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB32310 |
| FooDB: | FDB009556 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | 2-heptyl butyrate |
| Trivial Name | 2-Heptyl butanoate |
| Short Description | (+/-)heptan-2-yl butyrate |
| Formula | C11 H22 O2 |
| CAS Number | 39026-94-3 |
| FEMA Number | 3981 |
| Flavis Number | 9.923 |
| FDA UNII | BFT3C3F90P |
| Nikkaji Number | J126.464H |
| xLogP3-AA | 3.70 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1144 (+/-)heptan-2-yl butyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 39026-94-3 ; 2-HEPTYL BUTYRATE |
| Synonyms |
|
Suppliers
| Alfrebro | Axsyn |
| BOC Sciences | Kingchem Laboratories |
| Alfrebro LLC/ Archer Daniels Midland Company |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 186.29473876953 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.114 to 7.156 |
| Refractive Index | 1.413 to 1.417 @ 20 °C |
| Acid Value | 2 max KOH/g |
| Vapor Pressure | 0.158 mmHg @ 25 °C |
| Flash Point TCC Value | 82.78 °C TCC |
| logP (o/w) | 4.196 est |
| Solubility | |
| alcohol | Yes |
| water, 12.56 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, green, vegetable, cheesy, walnut | |
| General comment | At 100.00 %. fruity green vegetable cheesy walnut |
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 2-heptyl butyrate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 3.00 (μg/capita/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 5.00000 | 10.00000 | |
| beverages(nonalcoholic): | 2.00000 | 4.00000 | |
| beverages(alcoholic): | 2.00000 | 4.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 20.00000 | 40.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 3.00000 | 6.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 4.00000 | 8.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 3.00000 | 6.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 1 (FGE.63Rev1): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 (2012) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 2 (FGE.63Rev2): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4 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 :529496 |
| National Institute of Allergy and Infectious Diseases:Data |
| heptan-2-yl butanoate |
| Chemidplus:0039026943 |