1-Octanol (CAS 111-87-5) — Citrus Top Note Fragrance Ingredient
1-Octanol
CAS 111-87-5
What Is 1-Octanol?
1-Octanol is a clear, colorless alcohol found in some perfumes and industrial products. It’s synthesized in labs rather than extracted from nature. This ingredient provides a fresh, slightly floral aroma that’s used to enhance citrus and herbal notes in fragrances.
Safety Profile
GENERALLY SAFEWhat Does 1-Octanol Smell Like?
1-Octanol presents a sharp, penetrating alcohol note that quickly softens into a waxy, citrus-orange character with subtle floral undertones. The dry-down reveals a clean, slightly green aroma reminiscent of fresh-cut grass mixed with faint coconut nuances. As a top note, it evaporates relatively quickly but leaves behind a subtle sweetness that blends well with other citrus materials.
2D Molecular Structure
SMILES: CCCCCCCCO
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Octanol is a straight-chain fatty alcohol with eight carbon atoms, classified as a primary alcohol. While it occurs naturally in some essential oils like orange and lavender, commercial production typically involves the hydroformylation of heptene followed by hydrogenation. The synthetic route allows for high purity and consistent quality. Its linear structure contributes to its clean odor profile and moderate volatility.
Physical & Chemical Properties
| Boiling Point | 195-197 °C |
|---|---|
| Density | 0.827 g/cm³ |
| Flash Point | 81 °C |
| Refractive Index | 1.429-1.431 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier for citrus accords |
| Functional Fragrance | 1-3% | Up to 8% | Adds freshness to cleaning products |
| Cosmetics | 0.2-1% | Up to 3% | Used in low concentrations for freshness |
Classic Accords
Tip: Use in small quantities to enhance citrus top notes without adding excessive alcohol sharpness.
Alternatives & Comparisons
Shorter chain alcohol with more intense green notes, useful when a sharper top note is desired.
Longer chain alcohol with waxy, floral character that lasts longer in the dry down.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA. No usage limitations apply under current regulations.
GHS Classification
RIFM Assessment
RIFM assessment confirms safe use at current industry levels with no significant concerns.
Sustainability
As a synthetic material, 1-octanol production doesn’t rely on natural resources but does require petrochemical feedstocks. Modern production methods aim to minimize waste and energy consumption. Compared to natural alternatives, it offers consistent quality and reduces variability in fragrance formulations.
Explore 1-Octanol
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References
- PubChem Compound Summary for 1-Octanol PubChem CID 957
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 111-87-5Physical Properties
| Molecular Weight | 130.23 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3🔬 PubChem |
| Boiling Point | 195 °C🔬 EPA CompTox |
| Vapor Pressure | 0.07 mmHg @ 25°C📊 OPERA |
| Flash Point | 81.1 °C🔬 EPA CompTox |
| Involatility Index | 0.0066💻 Calculated |
| log Kp (skin permeability) | -1.364💻 Calculated |
| SMILES | CCCCCCCCO🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | orangerosesweetwaxy• leffingwell |
| Functional Groups | alcohol💻 RDKit |
| “Powerful, fresh, Orange-Rose-like, waxy and sweet odor of poor tenacity. Balsamic-herbal undertones are often classified as Opopanax-like. Oily-fruity, sweet and slightly herbaceous taste at about 5 ppm.”📖 Arctander | |
| 1-Octanol has a fresh, orange-rose odor, quite sweet and an oily, sweet, slightly herbaceous taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Powerful, fresh, Orange-Rose-like, waxy and sweet odor of poor tenacity. Balsamic-herbal undertones are often classified as Opopanax-like. Oily-fruity, sweet and slightly herbaceous taste at about 5 ppm.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.9627 ppm (n=5)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2800⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
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: DTXSID7021940
Physical Properties
| Molecular Weight | 130.231 g/mol🔬 EPA CompTox |
| Density | 0.827 g/cm^3🔬 EPA CTX |
| Boiling Point | 194.808 °C🔬 EPA CTX |
| Melting Point | -13.507 °C🔬 EPA CTX |
| Flash Point | 82.867 °C🔬 EPA CTX |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 158.095 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.038 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.996 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.996 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.03 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.004 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.076 mmHg🔬 EPA CTX |
| Viscosity | 4.141 cP📊 OPERA |
| Surface Tension | 28.025 dyn/cm📊 OPERA |
| Thermal Conductivity | 147.645 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 40.647 cm^3/mol📊 OPERA |
| Polarizability | 16.114 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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