Tributyl acetylcitrate (CAS 77-90-7) — Woody Base Note Fragrance Ingredient
Tributyl acetylcitrate
CAS 77-90-7
What Is Tributyl acetylcitrate?
Tributyl acetylcitrate is a synthetic ingredient primarily used as a plasticizer in food packaging and medical devices. Consumers encounter it in flexible plastics like cling films and IV tubing. While not commonly used in fragrances, it serves as a fixative in niche applications where its mild, waxy odor can help stabilize volatile top notes.
Safety Profile
GENERALLY SAFEWhat Does Tributyl acetylcitrate Smell Like?
Tributyl acetylcitrate presents a faintly waxy, almost odorless character with subtle citrus-adjacent undertones reminiscent of lemon peel wax. Its dry-down reveals a clean, slightly plasticky base that serves more as a textural enhancer than a dominant scent. When warmed, it releases a barely perceptible sweetness akin to candle wax with a whisper of bergamot.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as an olfactory binder to recreate the scent of new electronics, where its subtle plastic note blends with metallic aromachemicals.
Employed as a neutral fixative to extend the life of synthetic aldehydes without adding noticeable character.
2D Molecular Structure
SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Tributyl acetylcitrate is an ester formed by the acetylation of citric acid with butanol. As a citrate ester plasticizer, it belongs to the class of non-phthalate plasticizers prized for their low toxicity. Industrial synthesis typically involves esterification of citric acid with n-butanol followed by acetylation. The compound’s three butyl ester groups provide excellent plasticizing properties while the acetyl group increases compatibility with polymers.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | 172-174 °C at 0.5 mmHg |
| Density | 1.05 g/cm³ |
| Flash Point | >110 °C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | As a fixative for industrial compositions |
| Plastic Products | 10-30% | Up to 40% | Primary plasticizer function |
Classic Accords
Tip: Use at minimal effective concentration to avoid imparting plastic off-notes.
Alternatives & Comparisons
More water-soluble citrate ester with similar plasticizing properties but less odor interference.
Nearly identical isomer sometimes used interchangeably in industrial applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA – primarily used in non-fragrance applications.
GHS Classification
RIFM Assessment
RIFM has not conducted specific safety assessments for fragrance use due to its primary industrial applications.
Sustainability
As a petroleum-derived synthetic, tributyl acetylcitrate raises standard petrochemical sustainability concerns. However, its non-phthalate status and lower toxicity profile make it preferable to many traditional plasticizers. Some manufacturers are exploring bio-based citric acid feedstocks to reduce environmental impact.
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References
- PubChem Compound Summary for CID 6540 PubChem CID 6540
- EFSA Panel on Food Contact Materials (2019). Safety assessment. EFSA Journal
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 77-90-7Physical Properties
| Molecular Weight | 402.5 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.3🔬 PubChem |
| Boiling Point | 331 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 204 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.812💻 Calculated |
| SMILES | CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 12.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitysweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “An emulsion of the title material in water at 1000 ppm has only a very faint, mildly fruity-winey, berry-like odor and a mild, nondescript taste.”📖 Arctander | |
| Tributyl acetylcitrate has a very faint, sweet, herbaceous odor. At high levels (e.g., 1000 ppm emulsion in water), it has a mild, fruity, nondescript flavor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “An emulsion of the title material in water at 1000 ppm has only a very faint, mildly fruity-winey, berry-like odor and a mild, nondescript taste. fumes and flavors, it has entered the flavor laboratory as a very useful solvent, co-solvent or "plasticizer" for materials which are non-miscible with th”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 3080⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Artificial📖 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: DTXSID2026446
Physical Properties
| Molecular Weight | 402.484 g/mol🔬 EPA CompTox |
| Density | 1.049 g/cm^3🔬 EPA CTX |
| Boiling Point | 326.5 °C🔬 EPA CTX |
| Melting Point | -74.182 °C🔬 EPA CTX |
| Flash Point | 188.58 °C🔬 EPA CTX |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 372.647 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.92 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.538 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.538 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.34 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Viscosity | 2.478 cP📊 OPERA |
| Surface Tension | 35.326 dyn/cm📊 OPERA |
| Thermal Conductivity | 154.236 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 105.2 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 8 count💻 Computed |
| Rotatable Bonds | 15 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 101.771 cm^3/mol📊 OPERA |
| Polarizability | 40.345 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.
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