isoamyl heptanoate

Isoamyl heptanoate is a chemical ester with the molecular formula C12H24O2, commonly recognized by names including isopentyl heptanoate and 3-methylbutyl heptanoate. This compound appears as a colorless liquid with a fruity and herbal aroma reminiscent of banana and unripe fruit notes. Classified as a flavor and fragrance agent, it is derived by esterification of heptanoic acid with isoamyl alcohol. Its sensory profile is characterized by medium-strength herbal odor and flavor contributions, making it suitable for imparting fruity and wine-like notes in various products. The substance is indexed in the PubChem database, which provides a controlled vocabulary link for further chemical and safety information. Isoamyl heptanoate occurs naturally in several fruits and alcoholic beverages, supporting its use as a flavoring and perfuming ingredient.

Isoamyl heptanoate is naturally found in a variety of fruits and fermented beverages such as banana, beer, brandy, rum, whiskey, cider, and wine, contributing to their characteristic aromas and flavors. It also occurs in the peel of California oranges and wild strawberry fruit, as well as in botanicals like teucrium flavum and sea buckthorn. Its biological occurrence underpins its application in flavor and fragrance industries where it is utilized to impart apple, apricot, banana, herbal, peach, pineapple, strawberry, and wine notes among others. According to the IFRA (Global) standards, isoamyl heptanoate is suitable for use as a perfuming agent within specified concentration limits ensuring safe application. Furthermore, it is employed in flavoring agents for beverage and confectionery products due to its fruity and herbal sensory properties.

Isoamyl heptanoate is a hydrophobic ester presenting a molecular weight of approximately 200.32 g/mol. It exhibits a boiling point range of 224 to 227°C at atmospheric pressure (760 mm Hg) and reduced pressure boiling points near 94 to 96°C at 10 mm Hg. Its refractive index at 20°C ranges from 1.418 to 1.422, while specific gravity measured at 25°C lies between 0.858 and 0.863. The compound's vapor pressure at 25°C is low (0.061 mmHg), indicative of moderate volatility. Solubility characteristics show it dissolves in alcohol and minimally in water, with an estimated water solubility of about 4 mg/L at 25°C. A flash point measured at 190°F (approximately 88°C) reflects its flammability hazard relevant for handling and formulation. The estimated log octanol-water partition coefficient (log P) around 4.7 suggests significant lipophilicity, influencing its interaction with cosmetic and flavor matrices.

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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 isoamyl heptanoate usage levels up to:
	5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU):		0.011 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):		2300 (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):		-	-
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

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EPA Substance Registry Services (TSCA):109-25-1

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :66955

National Institute of Allergy and Infectious Diseases:Data

3-methylbutyl heptanoate

Chemidplus:0000109251