2-Methyl-3-buten-2-ol (CAS 115-18-4) — Green Top Note Fragrance Ingredient
2-Methyl-3-buten-2-ol
CAS 115-18-4
What Is 2-Methyl-3-buten-2-ol?
2-Methyl-3-buten-2-ol is a synthetic fragrance ingredient used in modern perfumery. It’s found in fresh, green, and citrusy fragrances. This molecule contributes to the crisp, uplifting character of many contemporary scents.
Safety Profile
GENERALLY SAFEWhat Does 2-Methyl-3-buten-2-ol Smell Like?
2-Methyl-3-buten-2-ol presents a fresh, green, slightly citrusy aroma with subtle woody undertones. It evolves quickly on the skin, starting with a crisp, almost effervescent top note reminiscent of crushed leaves and unripe citrus peel. The heart reveals a cleaner, more transparent character with hints of wet stones and freshly cut stems. The dry-down is minimal but leaves a faint, pleasant green-woody trace that blends well with other materials.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
2D Molecular Structure
SMILES: CC(C)(O)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Methyl-3-buten-2-ol is a simple unsaturated alcohol with molecular formula C5H10O. It’s typically synthesized through hydration of isoprene derivatives or selective oxidation of terpene precursors. The molecule’s reactivity makes it useful as a building block for more complex fragrance compounds. Its volatility contributes to its role as a top note in fragrance compositions.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fresh top note component |
| Functional Fragrance | 0.1-1% | Up to 3% | Green freshness booster |
Classic Accords
Tip: Use to add transparent green freshness without overwhelming citrus character.
Alternatives & Comparisons
Similar green character but with more pronounced citrus notes and better stability.
For stronger green, grassy notes when more natural character is desired.
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
Limited safety assessment available from RIFM.
Sustainability
As a synthetic material, 2-Methyl-3-buten-2-ol has minimal environmental impact in production. Its efficient synthesis from petrochemical precursors makes it a sustainable choice compared to some natural alternatives that require extensive agricultural resources.
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Ingredient Data Sheet
CAS 115-18-4Physical Properties
| Molecular Weight | 86.13 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.8🔬 PubChem |
| Boiling Point | 98 °C🔬 EPA CompTox |
| Vapor Pressure | 23.5 mmHg @ 25°C📊 OPERA |
| Flash Point | 13.3 °C🔬 EPA CompTox |
| Involatility Index | 2.7291💻 Calculated |
| log Kp (skin permeability) | -2.657💻 Calculated |
| SMILES | CC(C)(C=C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | earthyetherealfruityherbal• leffingwell |
| Functional Groups | alcoholalkene💻 RDKit |
| “This unsaturated alcohol has found a little use in perfume compositions, mainly in the reconstruction of Lavender and Lavandin oils, etc. It is occasionally used as a powerful additive in soap and detergent perfumes, but it needs skilful blending and firm fixation in order to control its odor to an acceptable level.”📖 Arctander | |
Sensory Thresholds
| Odor Detection Threshold | 0.48 ppm📖 van Gemert |
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: DTXSID3047471
Physical Properties
| Molecular Weight | 86.134 g/mol🔬 EPA CompTox |
| Density | 0.817 g/cm^3🔬 EPA CTX |
| Boiling Point | 97.78 °C🔬 EPA CTX |
| Melting Point | -29.444 °C🔬 EPA CTX |
| Flash Point | 12.497 °C🔬 EPA CTX |
| Refractive Index | 1.424 Dimensionless📊 OPERA |
| Molar Volume | 103.717 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.66 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.863 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.863 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.04 Log10 unitless📊 OPERA |
| Water Solubility | 4.576 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 21.488 mmHg🔬 EPA CTX |
| Viscosity | 2.568 cP📊 OPERA |
| Surface Tension | 24.407 dyn/cm📊 OPERA |
| Thermal Conductivity | 143.449 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 26.439 cm^3/mol📊 OPERA |
| Polarizability | 10.481 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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