Quinoline, 5,6,7,8-tetrahydro-8-[(1R)-1-methylpropyl]-, (8S)-rel- (CAS 1401913-94-7) — Woody Base Note Fragrance Ingredient
Quinoline, 5,6,7,8-tetrahydro-8-[(1R)-1-methylpropyl]-, (8S)-rel-
CAS 1401913-94-7
What Is Quinoline, 5,6,7,8-tetrahydro-8-[(1R)-1-methylpropyl]-, (8S)-rel-?
This synthetic fragrance ingredient is a specialized quinoline derivative used in niche perfumery. It’s found in avant-garde compositions seeking unusual woody-animalic effects. The material offers perfumers a modern alternative to traditional animalic notes, providing depth without using natural animal-derived ingredients.
Safety Profile
USE WITH AWARENESSWhat Does Quinoline, 5,6,7,8-tetrahydro-8-[(1R)-1-methylpropyl]-, (8S)-rel- Smell Like?
A complex synthetic with paradoxical character – opens with sharp, almost metallic quinoline bitterness that rapidly evolves into warm, musky-woody depths. The dry-down reveals a sophisticated animalic leather nuance reminiscent of aged parchment and antique wood cabinets. Lasts exceptionally well on skin, transitioning from initial harshness to a smooth, skin-like base.
2D Molecular Structure
SMILES: CC[C@@H](C)[C@@H]1CCCC2=CC=CN=C12
Chemistry, Properties & Perfumer Guide
The Chemistry
This chiral quinoline derivative belongs to the heterocyclic aromatic compounds class. The tetrahydroquinoline core provides stability while the (8S)-rel configuration contributes to its odor profile. Synthesized through catalytic hydrogenation of quinolines followed by stereoselective alkylation. The methylpropyl side chain enhances hydrophobicity and modulates diffusion properties.
Physical & Chemical Properties
| Appearance | Clear to pale yellow liquid |
|---|---|
| Molecular Weight | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as animalic modifier |
| Functional | 0.01-0.1% | Trace | Rarely used |
Classic Accords
Tip: Use sparingly in woody bases to add animalic complexity without overwhelming.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment available for this specific stereoisomer.
Sustainability
As a synthetic material, production avoids natural resource depletion. Manufacturing likely involves petrochemical feedstocks. Exact environmental impact unknown due to limited production scale.
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Ingredient Data Sheet
CAS 1401913-94-7Physical Properties
| Molecular Weight | 189.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 261 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0091 mmHg @ 25°C📊 OPERA |
| Flash Point | 122.1 °C🔬 EPA CompTox |
| Involatility Index | 0.0007💻 Calculated |
| log Kp (skin permeability) | -1.228💻 Calculated |
| SMILES | CCC(C)C1CCCC2=C1N=CC=C2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.1 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | aromatic💻 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: DTXSID30889300
Physical Properties
| Molecular Weight | 189.302 g/mol🔬 EPA CompTox |
| Density | 0.97 g/cm^3📊 OPERA |
| Boiling Point | 275.428 °C📊 OPERA |
| Melting Point | 51.702 °C📊 OPERA |
| Flash Point | 128.224 °C📊 OPERA |
| Refractive Index | 1.514 Dimensionless📊 OPERA |
| Molar Volume | 198.103 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.228 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.539 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.205 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.005 mmHg📊 OPERA |
| Viscosity | 13.955 cP📊 OPERA |
| Surface Tension | 35.523 dyn/cm📊 OPERA |
| Thermal Conductivity | 128.329 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 12.89 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 59.628 cm^3/mol📊 OPERA |
| Polarizability | 23.638 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.
