Carbonic acid, 2-methoxy-4-methylphenyl methyl ester (CAS 132638-45-0) — Woody Base Note Fragrance Ingredient
Carbonic acid, 2-methoxy-4-methylphenyl methyl ester
CAS 132638-45-0
What Is Carbonic acid, 2-methoxy-4-methylphenyl methyl ester?
This synthetic fragrance ingredient is a specialized compound used in high-end perfumery to create unique aromatic effects. Consumers might encounter it in niche fragrances where perfumers seek unconventional scent profiles. Its importance lies in providing perfumers with a tool to craft distinctive, modern accords that stand apart from traditional compositions.
Safety Profile
USE WITH AWARENESSWhat Does Carbonic acid, 2-methoxy-4-methylphenyl methyl ester Smell Like?
This synthetic ingredient offers a complex olfactory profile that evolves from initial sharp, almost metallic top notes to a heart with subtle woody undertones. The dry-down reveals a faintly sweet, resinous character that adds depth to fragrance compositions. Its behavior on skin is notably long-lasting, with a slow release that makes it valuable for base note applications where subtlety is desired.
2D Molecular Structure
SMILES: COC(=O)OC1=CC=C(C)C=C1OC
Chemistry, Properties & Perfumer Guide
The Chemistry
As a synthetic aromatic ester, this compound belongs to a class of molecules prized for their stability and versatility in perfumery. While its exact synthesis route is proprietary, similar compounds are typically created through esterification reactions between phenolic compounds and carboxylic acid derivatives. The methoxy and methyl substitutions on the phenyl ring contribute to its unique scent profile and chemical properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used sparingly for depth |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Limited use in functional products |
Classic Accords
Tip: Use in trace amounts to add complexity without dominating the composition.
Alternatives & Comparisons
Offers similar subtle woody-floral effects with better understood safety profile.
Provides musky-sweet base notes as an alternative for composition depth.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. No specific usage limits established.
RIFM Assessment
No RIFM assessment currently available for this specific compound.
Sustainability
As a synthetic material, this ingredient’s environmental impact is primarily related to its production process. Being petroleum-derived, its sustainability depends on the manufacturer’s energy sources and waste management practices. The advantage of synthetic materials like this is their consistent quality and reduced land use compared to natural alternatives.
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Ingredient Data Sheet
CAS 132638-45-0Physical Properties
| Molecular Weight | 196.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 257 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0018 mmHg @ 25°C📊 OPERA |
| Flash Point | 104.4 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -2.193💻 Calculated |
| SMILES | CC1=CC(=C(C=C1)OC(=O)OC)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.7 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheraromatic💻 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: DTXSID50888951
Physical Properties
| Molecular Weight | 196.202 g/mol🔬 EPA CompTox |
| Density | 0.86 g/cm^3🔬 EPA CTX |
| Boiling Point | 267.387 °C📊 OPERA |
| Melting Point | 52.225 °C🔬 EPA CTX |
| Flash Point | 116.817 °C📊 OPERA |
| Refractive Index | 1.497 Dimensionless📊 OPERA |
| Molar Volume | 173.702 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.27 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.925 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.925 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.78 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg🔬 EPA CTX |
| Viscosity | 6.23 cP📊 OPERA |
| Surface Tension | 34.767 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 44.76 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 50.843 cm^3/mol📊 OPERA |
| Polarizability | 20.156 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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