Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol (CAS 25265-77-4) — Woody Modifier Note Fragrance Ingredient
Propanoic acid, 2-_methyl-_, monoester with 2,_2,_4-_trimethyl-_1,_3-_pentanediol
CAS 25265-77-4
What Is Propanoic acid, 2-_methyl-_, monoester with 2,_2,_4-_trimethyl-_1,_3-_pentanediol?
This synthetic ingredient is a specialized ester used in niche perfumery for its unique modifying effects. While not commonly encountered by consumers, it plays a behind-the-scenes role in fine fragrances. Its molecular structure allows it to subtly enhance and prolong other notes without calling attention to itself.
Safety Profile
GENERALLY SAFEWhat Does Propanoic acid, 2-_methyl-_, monoester with 2,_2,_4-_trimethyl-_1,_3-_pentanediol Smell Like?
A subtle workhorse material with faintly waxy, slightly fruity undertones. Acts primarily as a fixative and modifier rather than a standalone note. In blends, it contributes a barely perceptible smoothness that rounds off harsh edges. Over time, its presence becomes more tactile than olfactory – creating a sensation of texture rather than distinct smell.
2D Molecular Structure
SMILES: CC(C)C([*])C(C)(C)C[*] |$;;;;_R1;;;;;_R1$,RG:_R1={CC(C)C(=O)O* |$;;;;;;_AP1$,lp:4:2,5:2|},LOG={_R1:;H;1}|
Chemistry, Properties & Perfumer Guide
The Chemistry
This diester belongs to the class of branched-chain aliphatic esters. While not found in nature, its structure mimics certain fruit-derived esters. Industrially produced via esterification of trimethylpentanediol with propionic acid derivatives. The branching pattern creates steric hindrance that slows evaporation and modifies volatility behavior.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 200-220°C (estimated) |
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as supporting actor rather than main note |
| Functional Fragrance | 1-3% | Up to 8% | Provides subtle smoothing effects |
Classic Accords
Tip: Best added during mid-stage blending to integrate smoothly with other materials.
Alternatives & Comparisons
Similar smoothing effects but with slightly more pronounced fruity character.
Close structural analog with nearly identical performance characteristics.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not classified as sensitizer.
RIFM Assessment
Not currently assessed by RIFM. Limited toxicology data available.
Sustainability
As a synthetic material, production is petroleum-derived but requires minimal energy input. Not bioaccumulative. No known ecological concerns at fragrance usage levels.
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Ingredient Data Sheet
CAS 25265-77-4Physical Properties
| Molecular Weight | 216.32 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.1🔬 PubChem |
| Boiling Point | 243.9 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0097 mmHg @ 25°C📊 OPERA |
| Flash Point | 120 °C🔬 EPA CompTox |
| Involatility Index | 0.0007💻 Calculated |
| log Kp (skin permeability) | -1.819💻 Calculated |
| SMILES | CC(C)C(C(C)(C)COC(=O)C(C)C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esteralcoholether💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.58 ppm📖 van Gemert |
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: DTXSID5027857
Physical Properties
| Molecular Weight | 216.32 g/mol🔬 PubChem |
| Density | 0.95 g/cm^3🔬 EPA CTX |
| Boiling Point | 250.694 °C🔬 EPA CTX |
| Melting Point | -50 °C🔬 EPA CTX |
| Flash Point | 120 °C🔬 EPA CTX |
Partition & Solubility
| LogP (Octanol-Water) | 3.47 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.178 mol/L🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.01 mmHg🔬 EPA CTX |
Molecular Descriptors
| Topological Polar Surface Area | 46.53 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Molar Refractivity | 60.42 cm^3/mol💻 Computed |
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.
