3-Hexanol (CAS 623-37-0) — Green Top Note Fragrance Ingredient
3-Hexanol
CAS 623-37-0
What Is 3-Hexanol?
3-Hexanol is a synthetic alcohol used in perfumery to create fresh, green, and slightly fruity notes. You might encounter it in modern floral or citrus fragrances. This ingredient matters because it adds a crisp, naturalistic quality to perfumes, mimicking the scent of freshly cut grass or unripe fruit. It’s valued for its ability to brighten compositions without overwhelming other notes.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexanol Smell Like?
3-Hexanol opens with a sharp, green burst reminiscent of crushed tomato leaves or freshly mown lawn. The initial intensity quickly settles into a milder heart with subtle fruity undertones – think underripe bananas or green apples. As it dries down, it leaves a clean, slightly waxy impression that blends well with citrus and floral notes. The overall effect is fresh and outdoorsy, with none of the harshness found in some other green aromachemicals.
2D Molecular Structure
SMILES: CCCC(O)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Hexanol is a six-carbon alcohol with the hydroxyl group at the third position. As a synthetic material, it’s typically produced through hydroformylation or oxidation of corresponding alkenes. The molecule exists as a racemic mixture unless specifically resolved. Its relatively simple structure contributes to both its volatility and clean odor profile. The position of the hydroxyl group gives it different olfactory characteristics compared to its isomer 1-hexanol.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green note accent |
| Functional Fragrance | 0.1-1% | Up to 3% | Freshness booster |
| Household Products | 0.05-0.5% | Up to 1% | Clean green note |
Classic Accords
Tip: Use in trace amounts to add realism to green floral compositions without dominating.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
Considered safe as used in fragrance formulations according to RIFM standards.
Sustainability
As a synthetic material, 3-hexanol has minimal environmental impact in production. The manufacturing process is energy efficient with high yields. Being petroleum-derived, it doesn’t compete with food crops or require agricultural land. Future production could potentially use bio-based feedstocks for improved sustainability.
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Ingredient Data Sheet
CAS 623-37-0Physical Properties
| Molecular Weight | 102.17 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.7🔬 PubChem |
| Boiling Point | 133 °C🔬 EPA CompTox |
| Vapor Pressure | 4.81 mmHg @ 25°C📊 OPERA |
| Flash Point | 45 °C🔬 EPA CompTox |
| Involatility Index | 0.5129💻 Calculated |
| log Kp (skin permeability) | -2.116💻 Calculated |
| SMILES | CCCC(CC)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | alcoholicmedicinalsolvent• leffingwell |
| Functional Groups | alcohol💻 RDKit |
| 3-Hexanol has an alcoholic, ethereal, medicinal odor.📖 Fenaroli | |
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: DTXSID70862314
Physical Properties
| Molecular Weight | 102.177 g/mol🔬 EPA CompTox |
| Density | 0.815 g/cm^3🔬 EPA CTX |
| Boiling Point | 134.667 °C🔬 EPA CTX |
| Melting Point | 25 °C🔬 EPA CTX |
| Flash Point | 45 °C🔬 EPA CTX |
| Refractive Index | 1.414 Dimensionless📊 OPERA |
| Molar Volume | 125.459 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.647 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.652 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.652 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.37 Log10 unitless📊 OPERA |
| Water Solubility | 0.157 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 3.786 mmHg🔬 EPA CTX |
| Viscosity | 3.679 cP📊 OPERA |
| Surface Tension | 25.729 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.338 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 31.34 cm^3/mol📊 OPERA |
| Polarizability | 12.424 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.
