1-(2-Butoxypropoxy)-propan-2-ol (CAS 29911-28-2) — Green N/A Note Fragrance Ingredient
1-(2-Butoxypropoxy)-propan-2-ol
CAS 29911-28-2
What Is 1-(2-Butoxypropoxy)-propan-2-ol?
1-(2-Butoxypropoxy)-propan-2-ol is a synthetic chemical used in industrial applications and some specialty fragrances. It is not commonly encountered in everyday consumer products. This ingredient is primarily of interest to fragrance chemists for its potential as a solvent or modifier in complex scent formulations.
Safety Profile
PROFESSIONAL USEWhat Does 1-(2-Butoxypropoxy)-propan-2-ol Smell Like?
This synthetic compound has limited documented odor characteristics. Available data suggests it may have mild, ether-like qualities with subtle solvent undertones. The scent profile is not well-defined in perfumery literature, indicating it’s primarily used for functional rather than olfactory properties in fragrance applications.
2D Molecular Structure
SMILES: CCCCOCC(C)OCC(C)O
Chemistry, Properties & Perfumer Guide
The Chemistry
1-(2-Butoxypropoxy)-propan-2-ol is a synthetic ether-alcohol compound. Its molecular structure features multiple ether linkages and a hydroxyl group, giving it both polar and non-polar characteristics. The compound is produced through industrial synthesis routes involving propylene oxide and butanol derivatives. Its exact stereochemistry and isomeric distribution are not well-documented in public literature.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Applications | N/A | N/A | Primarily used as solvent or processing aid |
Classic Accords
Tip: Consult material safety data before handling.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions documented.
RIFM Assessment
No RIFM assessment available.
Sustainability
As a synthetic compound, its environmental impact depends on production methods and disposal practices. No significant sustainability concerns have been documented, but full lifecycle analysis data is lacking for this specific chemical.
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Physicochemical Properties
DTXSID: DTXSID8027959
Physical Properties
| Molecular Weight | 190.283 g/mol🔬 EPA CompTox |
| Density | 0.91 g/cm^3🔬 EPA CTX |
| Boiling Point | 229.02 °C🔬 EPA CTX |
| Melting Point | -24.191 °C📊 OPERA |
| Flash Point | 105.26 °C🔬 EPA CTX |
| Refractive Index | 1.434 Dimensionless📊 OPERA |
| Molar Volume | 204.587 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.5 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.931 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.516 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.71 Log10 unitless📊 OPERA |
| Water Solubility | 0.243 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.048 mmHg🔬 EPA CTX |
| Viscosity | 11.752 cP📊 OPERA |
| Surface Tension | 30.25 dyn/cm📊 OPERA |
| Thermal Conductivity | 155.791 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 38.69 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 53.32 cm^3/mol📊 OPERA |
| Polarizability | 21.138 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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