Methyl 2-methylbutyrate (CAS 868-57-5) — Sweet Top Note Fragrance Ingredient
Methyl 2-methylbutyrate
CAS 868-57-5
What Is Methyl 2-methylbutyrate?
Methyl 2-methylbutyrate is a fruity-smelling synthetic ester used in perfumes and food flavorings. You’ll find it in products like body sprays, candies, and tropical fruit flavorings. This ingredient matters because it adds a juicy, ripe fruit character that’s essential for creating lifelike apple, strawberry, and tropical fruit accords in both fragrances and foods.
Safety Profile
GENERALLY SAFEWhat Does Methyl 2-methylbutyrate Smell Like?
Methyl 2-methylbutyrate bursts with an intense, jammy fruitiness reminiscent of overripe strawberries macerated in sugar. The initial impact is all bright, candy-like sweetness – think Jolly Ranchers dipped in apple juice. As it evolves, a darker, almost fermented quality emerges, like blackberry liqueur or pineapple rind. The dry-down reveals a subtle green nuance that keeps it from being cloying, leaving behind a clean, fruity trace that lingers surprisingly long for such a volatile material.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the fruity facets of the legendary patchouli-caramel accord, creating the illusion of berries dipped in chocolate.
Provides the crisp apple top note that makes this citrus fragrance more juicy and approachable.
Enhances the gourmand qualities by adding a candied fruit dimension to the vanilla-iris heart.
Contributes to the fruity coffee illusion, making the accord smell like berries dipped in espresso.
Used sparingly to boost the natural pineapple impression in the famous smoky-fruity opening.
2D Molecular Structure
SMILES: CCC(C)C(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl 2-methylbutyrate is an ester formed from methanol and 2-methylbutyric acid. Industrially, it’s produced via acid-catalyzed esterification. The branched carbon chain gives it greater stability and lower volatility than straight-chain fruit esters. Though synthetic in commerce, similar molecules occur naturally in apples, strawberries, and pineapple. The stereochemistry at the 2-position affects odor quality – the (S)-enantiomer is generally perceived as more intensely fruity.
Physical & Chemical Properties
| Boiling Point | 115-117 °C |
|---|---|
| Density | 0.881 g/cm³ |
| Refractive Index | 1.396 |
| Flash Point | 23 °C |
| Vapor Pressure | 15.6 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-1% | Up to 3% | Powerful modifier – use sparingly |
| Functional Fragrance | 0.5-2% | Up to 5% | For fruity shower gels and shampoos |
| Flavor | 10-50 ppm | 5-100 ppm | Apple/strawberry applications |
Classic Accords
Tip: Use in trace amounts with aldehydes to create sparkling fruit effects without overwhelming the composition.
Alternatives & Comparisons
Similar profile but more wine-like and less sweet, useful when a drier fruit effect is desired.
Straight-chain version with less complexity but higher impact, good for budget formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA. Listed as safe for use in all categories without limitation (IFRA 49th Amendment).
GHS Classification
RIFM Assessment
RIFM assessment completed (FEMA 2713). Considered safe at current usage levels.
Sustainability
Synthesized from petrochemical feedstocks, but extremely efficient – typical usage is <0.1% in formulations. The esterification process has low environmental impact compared to natural extraction methods. No known ecological toxicity concerns at usage levels.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
- Arctander, S. (1969). Perfume and Flavor Chemicals.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 868-57-5Physical Properties
| Molecular Weight | 116.16 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.5🔬 PubChem |
| Boiling Point | 114 °C🔬 EPA CompTox |
| Vapor Pressure | 18.197 mmHg @ 25°C📊 OPERA |
| Flash Point | 19.4 °C🔬 EPA CompTox |
| Involatility Index | 1.8197💻 Calculated |
| log Kp (skin permeability) | -2.344💻 Calculated |
| SMILES | CCC(C)C(=O)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | appleberryfruitysweettropical• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Pungent ethereal-fruity odor of poor ten- CH~—CH2—CH-COO-CHa acity. LH~ Sweet-fruity taste with a “fermented” and Apple-like note in dilutions below 20 ppm. natural aroma to the important topnotes of edible essential oils. from Isoprene Floral-woody odor of considerable tenacity. by condensation with Methylacrylate, follow- Variations in odor are observed in the study ed by condensation with Methy”📖 Arctander | |
| Methyl-2-methylbutyrate has a sweet, fruity, apple-like odor and an apple-like taste at low concentrations.📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 0.1945 ppm (n=19)📖 van Gemert |
Regulatory Status
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID1052587
Physical Properties
| Molecular Weight | 116.16 g/mol🔬 EPA CompTox |
| Density | 0.881 g/cm^3🔬 EPA CTX |
| Boiling Point | 113.588 °C📊 OPERA |
| Melting Point | -83.877 °C📊 OPERA |
| Flash Point | 19.475 °C🔬 EPA CTX |
| Refractive Index | 1.396 Dimensionless📊 OPERA |
| Molar Volume | 131.435 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.789 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.789 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.789 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.24 Log10 unitless📊 OPERA |
| Water Solubility | 0.062 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 21.387 mmHg📊 OPERA |
| Viscosity | 0.619 cP📊 OPERA |
| Surface Tension | 24.071 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.959 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 31.58 cm^3/mol📊 OPERA |
| Polarizability | 12.519 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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