2-Furancarboxylic acid, tetrahydro-, ethyl ester (CAS 16874-34-3) — Sweet Top to middle Note Fragrance Ingredient
2-_Furancarboxylic acid, tetrahydro-_, ethyl ester
CAS 16874-34-3
What Is 2-_Furancarboxylic acid, tetrahydro-_, ethyl ester?
2-_Furancarboxylic acid, tetrahydro-_, ethyl ester is a synthetic fragrance ingredient used to add fruity and wine-like nuances to perfumes. You’ll encounter it in fine fragrances and some flavored products. This ester matters because it contributes to complex fruity accords, often enhancing berry or tropical fruit impressions without being overly sweet.
Safety Profile
GENERALLY SAFEWhat Does 2-_Furancarboxylic acid, tetrahydro-_, ethyl ester Smell Like?
This ester opens with a bright, slightly tart fruitiness reminiscent of underripe raspberries and young red wine. The heart develops a jammy character with nuances of fermented fruit and a whisper of rum-like warmth. In dry-down, it leaves a clean, slightly woody trail with a subtle berry skin astringency. The overall effect is like walking through a vineyard at harvest time – crushed grapes, fresh stems, and the faintest hint of oak barrels.
2D Molecular Structure
SMILES: CCOC(=O)C1CCCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-_Furancarboxylic acid, tetrahydro-_, ethyl ester belongs to the class of furan carboxylic acid esters, specifically a tetrahydrofuran derivative. It’s produced through esterification of tetrahydrofuroic acid with ethanol under acidic conditions. The tetrahydrofuran ring provides structural rigidity while the ester group contributes volatility and fruity character. Being a synthetic molecule, it doesn’t exhibit chirality concerns found in some natural terpenes.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruity modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Berry accords |
| Flavor | 10-50 ppm | Up to 100 ppm | Wine/berry notes |
Classic Accords
Tip: Use with ionones to create multidimensional berry effects without excessive sweetness.
Alternatives & Comparisons
For brighter, fresher fruit effects with similar wine-like undertones but less fermentation character.
When a more pronounced strawberry-jam note is desired, though less wine-like than the tetrahydrofuran ester.
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 specific RIFM assessment found – considered low risk based on structural analogs.
Sustainability
As a synthetic material, this ester avoids agricultural supply chain issues but depends on petrochemical feedstocks. Production typically involves green chemistry principles with high atom economy. Being effective at low concentrations reduces environmental load compared to some natural extracts.
Explore 2-_Furancarboxylic acid, tetrahydro-_, ethyl ester
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Ingredient Data Sheet
CAS 16874-34-3Physical Properties
| Molecular Weight | 144.17 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.9🔬 PubChem |
| Boiling Point | 193 °C🔬 EPA CompTox |
| Vapor Pressure | 0.5623 mmHg @ 25°C📊 OPERA |
| Flash Point | 65.6 °C🔬 EPA CompTox |
| Involatility Index | 0.0505💻 Calculated |
| log Kp (skin permeability) | -2.94💻 Calculated |
| SMILES | CCOC(=O)C1CCCO1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 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: DTXSID70435562
Physical Properties
| Molecular Weight | 144.17 g/mol🔬 EPA CompTox |
| Density | 1.059 g/cm^3📊 OPERA |
| Boiling Point | 184.453 °C📊 OPERA |
| Melting Point | -28.679 °C📊 OPERA |
| Flash Point | 64.86 °C📊 OPERA |
| Refractive Index | 1.445 Dimensionless📊 OPERA |
| Molar Volume | 133.878 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.685 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 0.685 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.685 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.52 Log10 unitless📊 OPERA |
| Water Solubility | 0.305 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.972 mmHg📊 OPERA |
| Viscosity | 2.139 cP📊 OPERA |
| Surface Tension | 32.338 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.241 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 35.53 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 35.636 cm^3/mol📊 OPERA |
| Polarizability | 14.127 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.
