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: 2172
• Other Identifiers: FL No. 09.029
• Molecular Formula: C10H20O2
• Molecular Weight: 172.27 g/mol

Isobutyl hexanoate is an ester characterized by its fruity aroma, which is attributed to its ester functional group. The structure consists of a hexanoic acid moiety esterified with isobutanol, contributing to its distinctive odor profile.

Citation hooks: FlavScents; PubChem; FEMA

2. Sensory Profile

Isobutyl hexanoate is known for its pleasant, fruity aroma reminiscent of apples and bananas. It is often described as having a sweet, fruity, and slightly green odor with moderate intensity and good diffusion. The compound serves as an impact note in flavor formulations, providing a fresh and juicy character. Specific odor thresholds are not well-documented, but it is typically used in low concentrations to achieve the desired sensory effect.

Citation hooks: FlavScents; peer-reviewed sensory literature

3. Natural Occurrence & Formation

Isobutyl hexanoate occurs naturally in various fruits, including apples, bananas, and strawberries. It is formed through enzymatic esterification processes in fruits, where alcohols and acids react to produce esters. This compound is relevant for "natural flavor" designations when derived from natural sources, aligning with consumer preferences for natural ingredients.

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

4. Use in Flavors

Isobutyl hexanoate is widely used in flavor formulations, particularly in fruit flavors such as apple, banana, and tropical blends. It functions as an impact note, enhancing the fruity character and providing authenticity to flavor profiles. Typical use levels in finished food or beverages range from 0.5 to 5 ppm, with higher concentrations potentially leading to an overpowering effect. The compound is stable under typical processing conditions but may degrade under extreme heat or acidic conditions.

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 sweet aroma. It is often used in personal care products, household cleaners, and air fresheners. Typical concentration ranges are from trace amounts to 0.1% in formulations, depending on the desired intensity. Its volatility makes it suitable for top note applications, providing an initial burst of freshness.

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 No. 09.029.
• United Kingdom: Follows EU regulations post-Brexit.
• Asia: Approved for use in Japan and China, with specific limits varying by country.
• Latin America: Generally accepted in Brazil and MERCOSUR countries, subject to local regulations.

Explicit approvals exist for flavor use, with harmonized assumptions across regions. However, country-specific variability may occur, particularly in fragrance applications.

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, with no specific ADI established but generally recognized as safe. Dermal exposure in fragrance applications is unlikely to cause irritation or sensitization at typical use levels, aligning with IFRA guidelines. Inhalation exposure is minimal due to its low volatility, but occupational exposure should be managed with standard safety practices. Risk profiles are consistent across food and fragrance applications.

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 both flavors and fragrances. It synergizes well with other esters and fruity compounds, enhancing overall complexity. Formulators should be cautious of overuse, which can lead to an artificial or overpowering aroma. It is often under-utilized in non-fruit applications where a subtle fruity note could enhance the profile.

Citation hooks: FlavScents; industry practice

9. Confidence & Data Quality Notes

Data on isobutyl hexanoate is well-established, with comprehensive sensory and regulatory information available. Industry practices are well-documented, though specific sensory thresholds may require further research. Regulatory ambiguities are minimal, with clear guidelines in major markets.

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 2026-02-13 08:34:22 GMT (p2)