2-Thiophenecarboxylic acid, ethyl ester (CAS 2810-04-0) — Sweet Top to middle Note Fragrance Ingredient
2-_Thiophenecarboxylic acid, ethyl ester
CAS 2810-04-0
What Is 2-_Thiophenecarboxylic acid, ethyl ester?
2-Thiophenecarboxylic acid, ethyl ester is a synthetic fragrance ingredient used to add fruity, tropical nuances to perfumes. You’ll encounter it in niche fragrances and some tropical-inspired body care products. This ester provides a cost-effective alternative to natural tropical fruit extracts, offering stability and consistent performance in formulations where natural extracts might fade quickly.
Safety Profile
USE WITH AWARENESSWhat Does 2-_Thiophenecarboxylic acid, ethyl ester Smell Like?
This synthetic ester bursts with an initial juicy, tropical fruit character reminiscent of passionfruit and guava, with a subtle sulfurous edge that adds complexity. The heart reveals a jammy berry quality that bridges to a drydown of soft, sweet woody undertones. Unlike natural fruit extracts, it maintains remarkable tenacity for a fruity note, evolving gracefully over hours rather than disappearing immediately.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the core tropical fruit accord, providing the signature passionfruit-grapefruit opening that lasts through the heart notes.
Pairs with solar notes to create a sun-kissed tropical effect, its sulfurous edge adding realistic depth to the fruity composition.
2D Molecular Structure
SMILES: CCOC(=O)C1=CC=CS1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Thiophenecarboxylic acid, ethyl ester belongs to the thiophene ester class, synthesized through esterification of 2-thiophenecarboxylic acid with ethanol. The thiophene ring provides stability while contributing subtle sulfurous nuances. Industrial production typically employs acid-catalyzed Fischer esterification. Unlike many fruit esters, its structure resists hydrolysis in alkaline formulations, making it valuable for soap and detergent perfumery.
Physical & Chemical Properties
| Appearance | Clear liquid |
|---|---|
| Boiling Point | Approx. 200-220°C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as tropical fruit modifier |
| Body Care | 0.1-0.5% | Up to 1% | Provides stable fruity top notes |
Classic Accords
Tip: Use with citrus oils to brighten the tropical character and extend longevity.
Alternatives & Comparisons
Offers similar tropical fruit effects with more pronounced grapefruit nuances and greater stability in alkaline systems.
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
Not yet evaluated by RIFM. Recommended usage based on analog data.
Sustainability
As a synthetic material, production is not dependent on agricultural resources. Manufacturing from petrochemical precursors carries standard environmental considerations for ester synthesis. More sustainable than tropical fruit absolute extraction which requires large quantities of plant material.
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Ingredient Data Sheet
CAS 2810-04-0Physical Properties
| Molecular Weight | 156.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 218 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2042 mmHg @ 25°C📊 OPERA |
| Flash Point | 88.9 °C🔬 EPA CompTox |
| Involatility Index | 0.0176💻 Calculated |
| log Kp (skin permeability) | -2.02💻 Calculated |
| SMILES | CCOC(=O)C1=CC=CS1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | sweetwoody• leffingwell |
| Functional Groups | esteretheraromatic💻 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: DTXSID10182381
Physical Properties
| Molecular Weight | 156.2 g/mol🔬 EPA CompTox |
| Density | 1.176 g/cm^3📊 OPERA |
| Boiling Point | 218 °C🔬 EPA CTX |
| Melting Point | 25.241 °C📊 OPERA |
| Flash Point | 81.288 °C📊 OPERA |
| Refractive Index | 1.528 Dimensionless📊 OPERA |
| Molar Volume | 133.312 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.33 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.295 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.295 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.6 Log10 unitless📊 OPERA |
| Water Solubility | 0.021 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.401 mmHg📊 OPERA |
| Viscosity | 3.092 cP📊 OPERA |
| Surface Tension | 37.567 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 41.043 cm^3/mol📊 OPERA |
| Polarizability | 16.271 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.
