FlavScents AInsights Entry for Isobutyl Hexanoate (CAS: 105-79-3)

1. Identity & Chemical Information

• Common Name(s): Isobutyl hexanoate
• IUPAC Name: 2-Methylpropyl hexanoate
• CAS Number: 105-79-3
• FEMA Number: 2173
• Other Identifiers: FL No. 09.038
• Molecular Formula: C10H20O2
• Molecular Weight: 172.27 g/mol

Isobutyl hexanoate is an ester formed from isobutanol and hexanoic acid. The ester functional group is crucial for its characteristic fruity odor, which is often associated with apple and pineapple notes. This compound's structure contributes to its volatility and sensory impact, making it a valuable component in flavor and fragrance formulations.

Citation hooks: FlavScents; PubChem; FEMA

2. Sensory Profile

Isobutyl hexanoate is known for its fruity, apple-like aroma with nuances of pineapple. It is characterized by a moderate intensity and good diffusion, making it an effective impact note in both flavors and fragrances. The compound's odor threshold is relatively low, allowing it to impart noticeable effects even at minimal concentrations. It is typically used to enhance fruity profiles or to add a fresh, juicy quality to formulations.

Citation hooks: FlavScents; peer-reviewed sensory literature

3. Natural Occurrence & Formation

Isobutyl hexanoate naturally occurs in various fruits, including apples, pears, and pineapples. It is formed through esterification processes in nature, where alcohols and acids react enzymatically. This compound is often used in products labeled as "natural flavor" due to its presence in natural sources and its ability to replicate authentic fruit aromas.

Citation hooks: FlavScents; food chemistry literature; EFSA/JECFA monographs

4. Use in Flavors

Isobutyl hexanoate is widely used in the flavor industry, particularly in fruit-flavored products such as beverages, candies, and baked goods. It serves as an impact note, providing a fresh and juicy apple or pineapple character. Typical use levels in finished products range from 1 to 10 ppm, with higher concentrations potentially leading to overpowering effects. The compound is stable under typical processing conditions but may degrade under extreme heat or acidic environments.

Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature

5. Use in Fragrances

In the fragrance industry, isobutyl hexanoate is utilized in fruity and floral compositions, contributing to the top notes with its fresh and vibrant aroma. It is often used in personal care products, household cleaners, and air fresheners. Concentration levels vary, but it is typically used in trace amounts to moderate levels, depending on the desired intensity and product type. Its volatility makes it suitable for top note applications.

Citation hooks: FlavScents; IFRA; fragrance chemistry texts

6. Regulatory Status (Regional Overview)

• United States: Recognized as GRAS by FEMA for flavor use.
• European Union: Approved under Regulation (EC) No 1334/2008 with FL number 09.038.
• United Kingdom: Aligns with EU regulations post-Brexit.
• Asia: Generally approved in Japan and China, but specific regulations may vary.
• Latin America: Accepted in Brazil and MERCOSUR countries, with regional variations.

Isobutyl hexanoate is widely accepted for use in both flavors and fragrances, with harmonized regulations across many regions. However, formulators should verify specific country requirements due to potential variability.

Citation hooks: FEMA; EFSA; national authority publications

7. Toxicology, Safety & Exposure Considerations

For oral exposure, isobutyl hexanoate is considered safe within the typical use levels in food products, with a high margin of safety. Dermal exposure in fragrances is generally low risk, but formulators should consider potential sensitization in sensitive individuals. Inhalation exposure is minimal due to its low volatility at typical use levels, but occupational safety measures should be observed during handling.

Citation hooks: EFSA; FEMA; PubChem; toxicology literature

8. Practical Insights for Formulators

Isobutyl hexanoate is valued for its ability to impart a fresh, fruity character to formulations. It synergizes well with other esters and fruity compounds, enhancing overall aroma complexity. Formulators should be cautious of overuse, which can lead to an artificial or cloying effect. It is often underutilized in savory applications, where it can add unexpected depth.

Citation hooks: FlavScents; industry practice

9. Confidence & Data Quality Notes

The data on isobutyl hexanoate is well-established, with comprehensive sensory and regulatory information available. Industry practices are well-documented, though some regional regulatory nuances may require further verification. Overall, the compound's profile is robust, with minimal data gaps.

Citation hooks: FlavScents

QA Check

• All required sections 1–9 are present
• "Citation hooks:" line is present under each section
• Flavor section includes ppm ranges
• Toxicology section covers oral, dermal, inhalation
• Regulatory section mentions US, EU, UK, Asia, Latin America
• If complex natural material: includes section 5a (not applicable here)

About FlavScents AInsights (Disclosure)
FlavScents AInsights integrates information from authoritative government, scientific, academic, and industry sources to provide applied, exposure-aware insight into flavor and fragrance materials. Data are drawn from regulatory bodies, expert safety panels, peer-reviewed literature, public chemical databases, and long-standing professional practice within the flavor and fragrance community. Where explicit published values exist, they are reported directly; where gaps remain, AInsights reflects widely accepted industry-typical practice derived from convergent sensory behavior, historical commercial use, regulatory non-objection, and expert consensus. All such information is clearly labeled to distinguish documented data from professional guidance or informed estimation, with the goal of offering transparent, practical, and scientifically responsible context for researchers, formulators, and regulatory specialists. This section is generated using advanced computational language modeling to synthesize and structure information from established scientific and regulatory knowledge bases, with the intent of supporting—not replacing—expert review and judgment.

Generated 2026-04-10 11:53:57 GMT (p2)