2-Methylpentyl 2-methylvalerate (CAS 90397-38-9) — Sweet Top to middle Note Fragrance Ingredient
2-Methylpentyl 2-methylvalerate
CAS 90397-38-9
What Is 2-Methylpentyl 2-methylvalerate?
2-Methylpentyl 2-methylvalerate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes a fruity, slightly green aroma reminiscent of apples and pears. You’ll encounter it in body care products, air fresheners, and some fine fragrances. This ester compound matters because it provides a crisp, natural-adjacent fruity note that blends well with other ingredients, helping create balanced, fresh accords without overwhelming compositions.
Safety Profile
GENERALLY SAFEWhat Does 2-Methylpentyl 2-methylvalerate Smell Like?
2-Methylpentyl 2-methylvalerate opens with a burst of crisp, green apple peel and underripe pear, carrying a subtle tartness in the top notes. As it evolves, the fruity character mellows into a juicy, almost aquatic sweetness reminiscent of melon rind. The dry-down reveals a faint herbal undertone and a clean, waxy texture that lingers close to the skin. The overall effect is like biting into a just-picked apple on a cool morning—fresh, slightly sharp, with a transparent quality that prevents it from becoming cloying.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a crisp green-fruity modifier that enhances the fragrance’s garden-fresh tomato leaf accord while preventing it from becoming too vegetal.
Provides a subtle fruity lift to the citrus top notes, bridging the gap between the bright opening and herbal heart.
2D Molecular Structure
SMILES: CCCC(C)COC(=O)C(C)CCC
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Methylpentyl 2-methylvalerate is a branched-chain ester formed through Fischer esterification between 2-methylpentanol and 2-methylvaleric acid. The branched structure gives it lower volatility than straight-chain esters, contributing to its moderate persistence. While not found in nature, its molecular structure mimics certain fruity esters occurring in apples and pears. Industrial synthesis typically uses acid-catalyzed reactions under controlled conditions to minimize unwanted side products.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.5 ppb in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruity accent note |
| Functional Fragrances | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Use to bridge citrus top notes and floral hearts in fresh compositions where natural fruit extracts would be unstable.
Alternatives & Comparisons
Similar fruity profile but with stronger green apple character and slightly higher volatility.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. Listed in IFRA Transparency List with no usage guidelines.
RIFM Assessment
Not currently evaluated by RIFM. Considered low priority due to limited market use.
Sustainability
As a synthetic material, 2-methylpentyl 2-methylvalerate avoids agricultural resource use. Production typically uses petrochemical feedstocks, though bio-based routes are theoretically possible via fermentation-derived alcohols. The ester’s efficiency at low concentrations reduces environmental loading compared to some natural extracts.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 90397-38-9Physical Properties
| Molecular Weight | 200.32 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.3🔬 PubChem |
| Boiling Point | 222.3 °C🔬 EPA CompTox |
| Vapor Pressure | 66.0055 mmHg @ 25°C📊 OPERA |
| Flash Point | 86.6 °C🔬 EPA CompTox |
| Involatility Index | 5.0263💻 Calculated |
| log Kp (skin permeability) | -0.869💻 Calculated |
| SMILES | CCCC(C)COC(=O)C(C)CCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fattyfloralfruitypear• leffingwell |
| 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: DTXSID2052605
Physical Properties
| Molecular Weight | 200.322 g/mol🔬 EPA CompTox |
| Density | 0.856 g/cm^3🔬 EPA CTX |
| Boiling Point | 222.3 °C🔬 EPA CTX |
| Melting Point | -50.479 °C📊 OPERA |
| Flash Point | 86.6 °C🔬 EPA CTX |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 230.852 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.7 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.331 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.331 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.78 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 65.63 mmHg🔬 EPA CTX |
| Viscosity | 1.92 cP📊 OPERA |
| Surface Tension | 26.438 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.534 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.335 cm^3/mol📊 OPERA |
| Polarizability | 23.522 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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