Terpinyl isobutyrate (CAS 7774-65-4) — Citrus Top to middle Note Fragrance Ingredient
Terpinyl isobutyrate
CAS 7774-65-4
What Is Terpinyl isobutyrate?
Terpinyl isobutyrate is a synthetic fragrance ingredient used to add fruity, floral, and slightly woody notes to perfumes and scented products. You’ll encounter it in air fresheners, soaps, and some citrus-forward perfumes. This ester compound matters because it helps create natural-smelling fruit accords while being more stable than some natural alternatives. It’s particularly valued for blending citrus top notes into floral heart compositions.
Safety Profile
GENERALLY SAFEWhat Does Terpinyl isobutyrate Smell Like?
Terpinyl isobutyrate opens with a bright, juicy citrus character reminiscent of tangerine peel and bergamot, with a subtle floral undertone like orange blossoms. As it evolves, the heart reveals a creamy, almost coconut-like sweetness balanced by a crisp herbal edge. The dry-down leaves a delicate woody-resinous trail similar to very diluted sandalwood oil, making it excellent for extending citrus notes in compositions. The overall effect is like biting into a perfectly ripe mandarin while standing in a sunlit herb garden.
2D Molecular Structure
SMILES: CC(C)C(=O)OC(C)(C)C1CCC(C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Terpinyl isobutyrate is an ester formed by the reaction of terpineol (typically α-terpineol) with isobutyric acid. As a synthetic material, it’s produced through acid-catalyzed esterification under controlled conditions. The compound belongs to the monoterpenoid ester class, sharing structural similarities with both terpineol and other fruit-smelling esters like linalyl acetate. Its molecular structure allows for good stability in alkaline formulations compared to some natural citrus oils, making it valuable for soap and detergent fragrances.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Strength | Medium (1-10% dilution typical) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Citrus-floral modifier |
| Soap/Detergent | 0.1-1% | Up to 2% | Stable citrus note |
| Air Fresheners | 1-5% | Up to 8% | Bright top note component |
Classic Accords
Tip: Use to bridge citrus top notes with floral heart notes in eau de cologne compositions.
Alternatives & Comparisons
More floral-lavender character, similar fruity aspects but less citrusy. Preferred for softer floral compositions.
More rosy-floral with similar fruity aspects. Better for rose or geranium accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards (as of 51st Amendment).
RIFM Assessment
Considered safe for current fragrance use levels based on RIFM’s 2015 ester group review.
Sustainability
As a synthetic material, terpinyl isobutyrate offers consistent quality without natural sourcing constraints. Production typically uses petrochemical-derived terpineol, though some manufacturers may use bio-based precursors. The esterification process is relatively energy-efficient compared to some fragrance chemical syntheses. Being highly effective at low concentrations reduces environmental load in wastewater.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
- IFRA Standards Library (2022). 51st Amendment. IFRA Website
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPerfumers Notes
Regulatory Status
FEMA GRAS #3050 | IOFI: 09.425
Standard Dilution
10% in DPG (standard dilution for most fragrance materials)
Typical Usage Levels
FEMA GRAS (#3050) — typical use 0.01-5% in fragrance.
Ingredient Data Sheet
CAS 7774-65-4Physical Properties
| Molecular Weight | 224.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.5🔬 PubChem |
| Boiling Point | 242 °C🔬 EPA CompTox |
| Flash Point | 85.6 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.583💻 Calculated |
| SMILES | CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheralkene💻 RDKit |
| Terpinyl isobutyrate has a fruity, floral, herbaceous odor with a heavy, fruitytype flavor.📖 Fenaroli | |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID50864114
Physical Properties
| Molecular Weight | 224.344 g/mol🔬 EPA CompTox |
| Density | 0.925 g/cm^3📊 OPERA |
| Boiling Point | 242 °C🔬 EPA CTX |
| Melting Point | 10.236 °C📊 OPERA |
| Flash Point | 85.6 °C🔬 EPA CTX |
| Refractive Index | 1.467 Dimensionless📊 OPERA |
| Molar Volume | 237.357 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.643 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.643 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.643 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.7 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.022 mmHg📊 OPERA |
| Viscosity | 3.568 cP📊 OPERA |
| Surface Tension | 30.086 dyn/cm📊 OPERA |
| Thermal Conductivity | 126.29 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 65.805 cm^3/mol📊 OPERA |
| Polarizability | 26.087 Å^3📊 OPERA |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
