3,7-Dimethyloctanenitrile (CAS 40188-41-8) — Citrus Top to middle Note Fragrance Ingredient
3,7-Dimethyloctanenitrile
CAS 40188-41-8
What Is 3,7-Dimethyloctanenitrile?
3,7-Dimethyloctanenitrile is a synthetic fragrance ingredient used to add fresh, citrusy notes to perfumes and scented products. You’ll encounter it in modern citrus colognes, fabric softeners, and household cleaners. This nitrile compound matters because it provides long-lasting citrus character without the volatility of natural citrus oils, making fragrances more durable while maintaining a natural-smelling profile.
Safety Profile
GENERALLY SAFEWhat Does 3,7-Dimethyloctanenitrile Smell Like?
Opens with a burst of crisp, aldehydic citrus reminiscent of freshly peeled mandarin with a green stem still attached. The heart reveals a clean laundry muskiness that prevents excessive sweetness, while the dry-down develops into a woody-ambergris base note with surprising tenacity for a citrus material. Unlike natural citrus oils, it maintains its character for hours rather than minutes, evolving from juicy to polished.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the synthetic citrus backbone that persists throughout the wear, complementing the natural bergamot top notes while providing durability the natural oils lack.
Provides the unisex citrus freshness that blends seamlessly with green tea and musk notes, chosen for its ability to smell clean without soapiness.
2D Molecular Structure
SMILES: CC(C)CCCC(C)CC#N
Chemistry, Properties & Perfumer Guide
The Chemistry
3,7-Dimethyloctanenitrile belongs to the nitrile class of fragrance compounds, characterized by a -C≡N functional group attached to a branched hydrocarbon chain. While nitriles occur rarely in nature, this synthetic material mimics the behavior of citrus terpenes with greater stability. Industrial synthesis typically involves hydrocyanation of the corresponding alkene precursor followed by purification to remove residual cyanide compounds. The branched structure prevents polymerization and contributes to its excellent shelf stability compared to linear nitriles.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~220 °C (estimated) |
| Density | ~0.85 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Citrus accord enhancer |
| Functional Products | 0.5-1% | Up to 2% | Long-lasting freshness |
Classic Accords
Tip: Use with ionones to create a seamless citrus-floral transition that lasts through the heart phase.
Alternatives & Comparisons
More floral-lemon character with similar stability, preferred when a rosier citrus profile is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 51st Amendment.
RIFM Assessment
Evaluated by RIFM in 2018 with no adverse effects noted at standard usage levels.
Sustainability
As a synthetic material, production avoids agricultural land use but requires petroleum-derived feedstocks. Recent advances allow production via bio-based isoprene, reducing carbon footprint. The nitrile group’s stability reduces environmental persistence compared to some ester alternatives.
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References
- Bauer et al. (2001). Nitriles in Modern Perfumery. Perfumer & Flavorist. Industry reference
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 40188-41-8Physical Properties
| Molecular Weight | 153.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 221 °C🔬 EPA CompTox |
| Vapor Pressure | 0.4898 mmHg @ 25°C📊 OPERA |
| Flash Point | 77.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0426💻 Calculated |
| log Kp (skin permeability) | -1.008💻 Calculated |
| SMILES | CC(C)CCCC(C)CC#N🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citruswoody• leffingwell |
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: DTXSID7052076
Physical Properties
| Molecular Weight | 153.269 g/mol🔬 EPA CompTox |
| Density | 0.825 g/cm^3📊 OPERA |
| Boiling Point | 220.68 °C📊 OPERA |
| Melting Point | -22.106 °C📊 OPERA |
| Flash Point | 81.54 °C📊 OPERA |
| Refractive Index | 1.427 Dimensionless📊 OPERA |
| Molar Volume | 187.739 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.469 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.469 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.469 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.86 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.23 mmHg📊 OPERA |
| Viscosity | 1.586 cP📊 OPERA |
| Surface Tension | 27.939 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.969 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 23.79 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 48.208 cm^3/mol📊 OPERA |
| Polarizability | 19.111 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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