1-Penten-3-ol (CAS 616-25-1) — Green Top Note Fragrance Ingredient
1-Penten-3-ol
CAS 616-25-1
What Is 1-Penten-3-ol?
1-Penten-3-ol is a synthetic fragrance ingredient with a sharp, green, slightly metallic character. It’s used in trace amounts to add freshness to floral and citrus compositions. This molecule matters because it provides a crisp, ‘just-cut’ green note that helps recreate the smell of freshly broken stems or unripe fruit in perfumery.
Safety Profile
GENERALLY SAFEWhat Does 1-Penten-3-ol Smell Like?
1-Penten-3-ol bursts with a piercing green intensity reminiscent of snapped pea pods and crushed tomato leaves. The initial metallic sharpness evolves into a wet, vegetal heart with undertones of unripe bananas. As it dries, it leaves a faintly oily, almost rubbery trace that blends well with citrus top notes. The overall effect is like walking through a greenhouse after pruning – that moment when cut stems release their sap.
2D Molecular Structure
SMILES: CCC(O)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Penten-3-ol is an unsaturated alcohol belonging to the pentenol class. While it can occur naturally in some plants and fermentation products, commercial production typically involves the controlled oxidation of 1-pentene or hydroformylation of butadiene. The molecule’s reactivity comes from both the hydroxyl group and the double bond at position 1, making it useful as a chemical intermediate beyond perfumery.
Physical & Chemical Properties
| Boiling Point | 114-115 °C |
|---|---|
| Density | 0.838 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Green modifier |
| Functional | 0.01-0.1% | Up to 0.3% | Freshness booster |
Classic Accords
Tip: Use in citrus colognes to enhance the ‘peel’ effect without adding sweetness.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (2023).
GHS Classification
RIFM Assessment
Considered safe at current use levels based on structural analogs.
Sustainability
As a synthetic material, 1-penten-3-ol has minimal environmental impact in production. Its high potency means very small quantities are needed, reducing transportation emissions. Some manufacturers are exploring bio-based routes using fermentation-derived precursors.
Explore 1-Penten-3-ol
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 616-25-1Physical Properties
| Molecular Weight | 86.13 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.1🔬 PubChem |
| Boiling Point | 114 °C🔬 EPA CompTox |
| Vapor Pressure | 9.68 mmHg @ 25°C📊 OPERA |
| Flash Point | 25 °C🔬 EPA CompTox |
| Involatility Index | 1.1242💻 Calculated |
| log Kp (skin permeability) | -2.444💻 Calculated |
| SMILES | CCC(C=C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | grassypungent• leffingwell |
| Functional Groups | alcoholalkene💻 RDKit |
| “Powerful, gassy-green and very diffusive odor.”📖 Arctander | |
| 1-Penten-3-ol has a bitter, mild green odor.📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 1.0432 ppm (n=3)📖 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: DTXSID70862293
Physical Properties
| Molecular Weight | 86.134 g/mol🔬 EPA CompTox |
| Density | 0.837 g/cm^3🔬 EPA CTX |
| Boiling Point | 114.5 °C🔬 EPA CTX |
| Melting Point | -50.883 °C📊 OPERA |
| Flash Point | 25.075 °C🔬 EPA CTX |
| Refractive Index | 1.422 Dimensionless📊 OPERA |
| Molar Volume | 104.045 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.889 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 0.889 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.889 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.09 Log10 unitless📊 OPERA |
| Water Solubility | 1.046 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 9.68 mmHg🔬 EPA CTX |
| Viscosity | 2.408 cP📊 OPERA |
| Surface Tension | 25.339 dyn/cm📊 OPERA |
| Thermal Conductivity | 150.938 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 26.432 cm^3/mol📊 OPERA |
| Polarizability | 10.479 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.
