Propanol, 1(or 2)-(2-methoxymethylethoxy)-, acetate (CAS 88917-22-0) — Citrus Heart Note Fragrance Ingredient
Propanol, 1(or 2)-(2-methoxymethylethoxy)-, acetate
CAS 88917-22-0
What Is Propanol, 1(or 2)-(2-methoxymethylethoxy)-, acetate?
This synthetic ingredient is a specialized chemical used in fragrance formulations. It’s not commonly encountered in consumer products but may appear in some modern perfumes. As a synthetic molecule, it offers perfumers precise control over scent profiles and performance characteristics.
Safety Profile
USE WITH AWARENESSWhat Does Propanol, 1(or 2)-(2-methoxymethylethoxy)-, acetate Smell Like?
2D Molecular Structure
SMILES: CC(COC)OCC(C)OC(=O)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound is a synthetic ether-alcohol acetate derivative. The molecular structure combines ether and ester functional groups, which influences its volatility and scent characteristics. Production typically involves controlled etherification and subsequent acetylation reactions under laboratory conditions. The exact stereochemistry depends on the synthesis route.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | Trace-1% | Up to 3% | Specialty modifier |
Classic Accords
Tip:
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment currently available.
Sustainability
As a synthetic material, production requires petrochemical feedstocks. The environmental impact depends on manufacturing processes and energy inputs. No known natural sources exist.
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Ingredient Data Sheet
CAS 88917-22-0Physical Properties
| Molecular Weight | 190.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.7🔬 PubChem |
| Boiling Point | 209 °C🔬 EPA CompTox |
| Vapor Pressure | 0.12 mmHg @ 25°C📊 OPERA |
| Flash Point | 86 °C🔬 EPA CompTox |
| Involatility Index | 0.0094💻 Calculated |
| log Kp (skin permeability) | -3.363💻 Calculated |
| SMILES | CC(COC)OCC(C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.2 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 RDKit |
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: DTXSID4029062
Physical Properties
| Molecular Weight | 190.24 g/mol🔬 PubChem |
| Density | 0.98 g/cm^3🔬 PubChem |
| Boiling Point | 209 °C🔬 PubChem |
| Flash Point | 86 °C🔬 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 0.7 Log10 unitless🔬 PubChem |
Transport Properties
| Vapor Pressure | 0.12 mmHg🔬 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 44.76 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Molar Refractivity | 48.52 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.
