heptanal diethyl acetal

Heptanal diethyl acetal, also known by its preferred IUPAC name 1,1-diethoxyheptane, is an organic acetal compound characterized by a molecular formula of C₁₁H₂₄O₂. It typically appears as a colorless liquid with a creamy butter-like flavor profile. This compound is part of the aldehyde acetal chemical family and has multiple synonyms including aldehyde C-7 diethyl acetal and heptane, 1,1-diethoxy-. Structurally, it consists of a heptane backbone with two ethoxy groups attached to the first carbon. It has been identified in various natural sources such as brandy, cognac, and wood smoke. The compound is accessible through synthesis involving heptanal and ethanol. For detailed compound information, see its entry in PubChem. This compound finds use predominantly in flavor and fragrance industries due to its sensory attributes.

Heptanal diethyl acetal is naturally found in distillates like brandy, cognac, and rum, as well as in smoke derived from wood. Its presence contributes to the characteristic aromas of these products. As a flavor and fragrance agent, this compound is utilized to impart creamy, buttery notes and enrich cognac-like and tropical blossom odors. It serves as a softener in fragrance compositions and is appreciated for its role in representing tropical vegetation and hothouse plant scents. The compound's applications encompass both flavor enhancement and perfuming agents where IFRA (Global) standards govern its acceptable use in consumer products, ensuring controlled concentrations within formulations.

Heptanal diethyl acetal has a molecular weight of approximately 188.31 g/mol and exhibits a boiling point between 205 and 206 °C at 760 mm Hg pressure. It shows moderate volatility with a vapor pressure of 0.336 mmHg at 25 °C and an estimated logP value of 3.57, indicating moderate lipophilicity and affinity for organic phases. The compound is soluble in alcohols and, to a limited extent, in water, with an estimated water solubility of 37.5 mg/L at 25 °C. It has a flash point of 122 °F (approximately 50 °C), which cautions its handling near ignition sources. Its stability under alkaline conditions is a consideration for formulation, as acetals may hydrolyze if exposed to strongly basic environments. These physicochemical properties influence its behavior in product matrices and guide safe and effective inclusion in flavor and fragrance applications.

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Safety information

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Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
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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

Safety references

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EPA Substance Registry Services (TSCA):688-82-4

EPA ACToR:Toxicology Data

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Laboratory Chemical Safety Summary :69644

National Institute of Allergy and Infectious Diseases:Data

1,1-diethoxyheptane

Chemidplus:0000688824