1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate (CAS 13431-57-7) — Woody Middle Note Fragrance Ingredient
1,_3-_Propanediol, 2,_2-_dimethyl-_, 1,_3-_diacetate
CAS 13431-57-7
What Is 1,_3-_Propanediol, 2,_2-_dimethyl-_, 1,_3-_diacetate?
1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate is a synthetic fragrance ingredient primarily used in industrial and specialty fragrance applications. It’s not commonly encountered in consumer products but may appear in some niche perfumes or functional fragrances. This compound serves as a versatile building block in perfumery, contributing to complex accords where its unique molecular structure allows for controlled release of scent components.
Safety Profile
USE WITH AWARENESSWhat Does 1,_3-_Propanediol, 2,_2-_dimethyl-_, 1,_3-_diacetate Smell Like?
This synthetic ingredient presents a clean, slightly fruity character with subtle woody undertones. The acetate groups contribute a crisp, fresh opening that evolves into a more rounded, mildly sweet heart. In dry-down, it leaves a faintly powdery residue with just a whisper of green freshness, making it useful for bridging brighter top notes to deeper base materials.
2D Molecular Structure
SMILES: CC(=O)OCC(C)(C)COC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate belongs to the class of diacetate esters derived from modified glycols. The molecule features a central dimethyl-substituted propane backbone with acetate groups at both termini. While naturally occurring analogs exist, this specific compound is synthesized through esterification reactions of the corresponding diol with acetic anhydride under controlled conditions. The symmetrical structure contributes to its stability and predictable performance in fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 1-3% | Up to 5% | Used as a modifier and fixative |
| Industrial Applications | 0.5-2% | Up to 3% | Provides stability in harsh conditions |
Classic Accords
Tip: Use as a bridge between fresh top notes and warmer base materials.
Alternatives & Comparisons
More water-soluble alternative with similar ester character but brighter profile
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM assessment found for this specific compound.
Sustainability
As a fully synthetic material, this compound avoids natural resource depletion concerns. Production typically involves petrochemical feedstocks, though bio-based routes may be possible through fermentation-derived propanediol precursors. Environmental impact is moderate given its synthetic origin, but its stability suggests potential for accumulation if not properly managed in waste streams.
Explore 1,_3-_Propanediol, 2,_2-_dimethyl-_, 1,_3-_diacetate
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Physicochemical Properties
DTXSID: DTXSID50158641
Physical Properties
| Molecular Weight | 188.223 g/mol🔬 EPA CompTox |
| Density | 1.013 g/cm^3🔬 EPA CTX |
| Boiling Point | 219.3 °C🔬 EPA CTX |
| Melting Point | -10 °C🔬 EPA CTX |
| Flash Point | 99 °C🔬 EPA CTX |
| Refractive Index | 1.427 Dimensionless📊 OPERA |
| Molar Volume | 184.109 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.9 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.472 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.472 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.84 Log10 unitless📊 OPERA |
| Water Solubility | 0.058 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.056 mmHg🔬 EPA CTX |
| Viscosity | 1.646 cP📊 OPERA |
| Surface Tension | 30.416 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.727 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 47.26 cm^3/mol📊 OPERA |
| Polarizability | 18.735 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.
