3-Octanol (CAS 589-98-0) — Green Middle Note Fragrance Ingredient
3-Octanol
CAS 589-98-0
What Is 3-Octanol?
3-Octanol is a synthetic alcohol used as a fragrance ingredient with a fresh, green, and slightly earthy scent. You’ll encounter it in household cleaners, detergents, and some perfumes where a natural green note is desired. It matters because it provides a cost-effective alternative to natural green notes while offering stability in formulations.
Safety Profile
GENERALLY SAFEWhat Does 3-Octanol Smell Like?
3-Octanol opens with a crisp, green note reminiscent of freshly cut grass or crushed leaves. The heart reveals a slightly earthy undertone, like damp soil after rain. As it dries down, it maintains a clean, slightly waxy character, behaving like a muted version of octanol’s sharpness. The overall effect is a utilitarian green note that blends well without dominating.
2D Molecular Structure
SMILES: CCCCCC(O)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Octanol is a secondary alcohol with an eight-carbon chain. Industrially produced by oxidation of 3-octene or selective hydrogenation of 3-octanone. Its single chiral center produces (R)- and (S)-enantiomers, though most commercial material is racemic. The hydroxyl group at the 3-position gives it different reactivity patterns compared to primary alcohols like 1-octanol.
Physical & Chemical Properties
| Boiling Point | 178-180 °C |
|---|---|
| Density | 0.822 g/cm³ |
| Refractive Index | 1.425 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 1-3% | Up to 5% | Provides fresh green character |
| Fine Fragrance | 0.5-1.5% | Up to 3% | Used as green modifier |
Classic Accords
Tip: Use with citrus top notes to extend their green character into the heart phase.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards.
RIFM Assessment
RIFM assessment confirms safe use at current levels.
Sustainability
Synthetic production from petrochemical feedstocks raises fewer ecological concerns than harvesting natural materials. The efficient synthesis process results in minimal waste. Future green chemistry approaches may enable bio-based production routes.
Explore 3-Octanol
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References
- PubChem Compound Summary for 3-Octanol CID 11530
- Bickers et al. (2003). Safety assessment of fragrance ingredients. Food and Chemical Toxicology. PMID 14505838
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID10862252
Physical Properties
| Molecular Weight | 130.231 g/mol🔬 EPA CompTox |
| Density | 0.821 g/cm^3🔬 EPA CTX |
| Boiling Point | 173.263 °C🔬 EPA CTX |
| Melting Point | -43.389 °C🔬 EPA CTX |
| Flash Point | 68 °C🔬 EPA CTX |
| Refractive Index | 1.426 Dimensionless📊 OPERA |
| Molar Volume | 158.472 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.645 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.742 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.742 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.77 Log10 unitless📊 OPERA |
| Water Solubility | 0.01 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 3515.662 mmHg🔬 EPA CTX |
| Viscosity | 4.368 cP📊 OPERA |
| Surface Tension | 26.94 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.734 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 40.605 cm^3/mol📊 OPERA |
| Polarizability | 16.097 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.
