3,12-Tridecadienenitrile (CAS 134769-33-8) — Green Middle Note Fragrance Ingredient
3,12-Tridecadienenitrile
CAS 134769-33-8
What Is 3,12-Tridecadienenitrile?
3,12-Tridecadienenitrile is a synthetic fragrance molecule used in niche perfumery to create unique olfactory effects. It’s found in avant-garde compositions where unconventional materials are prized. This ingredient matters because it represents perfumery’s cutting edge – allowing creators to move beyond traditional scent profiles into uncharted territory.
Safety Profile
PROFESSIONAL USEWhat Does 3,12-Tridecadienenitrile Smell Like?
3,12-Tridecadienenitrile presents a sharp, metallic-green character with facets reminiscent of crushed stems and unripe citrus peel. The opening is intensely vegetal, evolving into a dry, woody-ambery base with a peculiar nutty undertone. Its dry-down leaves a persistent trail of bitter almond nuances intertwined with a rubbery, almost industrial quality that challenges conventional notions of beauty in fragrance.
2D Molecular Structure
SMILES: C=CCCCCCCCC=CCC#N
Chemistry, Properties & Perfumer Guide
The Chemistry
3,12-Tridecadienenitrile belongs to the nitrile class of compounds, characterized by a carbon-nitrogen triple bond. As a synthetic material, it’s produced through specialized organic synthesis routes involving controlled oxidation and nitrile formation. The conjugated diene structure contributes to its distinctive odor profile and reactivity. Being a synthetic molecule, it doesn’t occur naturally and is valued precisely for its unconventional olfactory properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used sparingly for avant-garde effects |
| Functional Fragrance | Not used | N/A | Too unconventional for mass-market applications |
Classic Accords
Tip: Use in trace amounts to add cutting-edge modernity to green or woody compositions.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General nitrile precautions apply.
RIFM Assessment
No RIFM assessment available due to limited commercial use.
Sustainability
As a synthetic material, 3,12-Tridecadienenitrile’s environmental impact depends on production methods. Being used in minute quantities reduces its footprint. There are no known natural alternatives with equivalent odor characteristics, making synthetic production necessary for its unique scent profile.
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Ingredient Data Sheet
CAS 134769-33-8Physical Properties
| Molecular Weight | 191.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| Boiling Point | 266 °C🔬 EPA CompTox |
| Vapor Pressure | 0.006 mmHg @ 25°C📊 OPERA |
| Flash Point | 133.4 °C🔬 EPA CompTox |
| Involatility Index | 0.0005💻 Calculated |
| log Kp (skin permeability) | -0.53💻 Calculated |
| SMILES | C=CCCCCCCCC=CCC#N🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | alkene💻 RDKit |
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: DTXSID1073107
Physical Properties
| Molecular Weight | 191.318 g/mol🔬 EPA CompTox |
| Density | 0.841 g/cm^3📊 OPERA |
| Boiling Point | 278.256 °C📊 OPERA |
| Melting Point | -7.338 °C📊 OPERA |
| Flash Point | 130.136 °C📊 OPERA |
| Refractive Index | 1.463 Dimensionless📊 OPERA |
| Molar Volume | 225.215 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.991 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.991 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.991 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg📊 OPERA |
| Viscosity | 2.744 cP📊 OPERA |
| Surface Tension | 29.988 dyn/cm📊 OPERA |
| Thermal Conductivity | 158.255 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 | 9 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 61.973 cm^3/mol📊 OPERA |
| Polarizability | 24.568 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.
