3-Cyclohexene-1-methanol, -ethyl-2,4-dimethyl- (CAS 1632042-40-0) — Woody Middle Note Fragrance Ingredient
3-Cyclohexene-1-methanol, _-ethyl-2,4-dimethyl-
CAS 1632042-40-0
What Is 3-Cyclohexene-1-methanol, _-ethyl-2,4-dimethyl-?
This synthetic fragrance ingredient is a specialized chemical primarily used by professional perfumers in modern fragrance compositions. While consumers won’t encounter it directly, it may appear as part of complex woody-amber accords in niche perfumery. This material offers perfumers a unique tool for creating diffusive, long-lasting woody notes with subtle metallic undertones that help bridge between top and heart notes.
Safety Profile
USE WITH AWARENESSWhat Does 3-Cyclohexene-1-methanol, _-ethyl-2,4-dimethyl- Smell Like?
This synthetic molecule presents a complex aromatic profile with distinct phases. Initially, it reveals a sharp, almost metallic woody character reminiscent of freshly cut aluminum foil over aged cedar. The heart develops into a warm, ambery woodiness with subtle spice undertones akin to nutmeg dusted over sandalwood shavings. In drydown, it leaves a persistent musky-woody trail with excellent tenacity, behaving like a hybrid between traditional sandalwood materials and modern amberwood bases.
2D Molecular Structure
SMILES: CCC(O)C1CCC(C)=CC1C
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Cyclohexene-1-methanol, α-ethyl-2,4-dimethyl- belongs to the cyclohexene methanol class of synthetic fragrance compounds. While not found in nature, its structure suggests it could be synthesized through Diels-Alder reactions or hydrogenation of appropriate aromatic precursors. The ethyl and dimethyl substitutions create significant steric hindrance, contributing to its unique odor profile and stability. The molecule’s chirality likely affects its olfactory characteristics, though specific enantiomeric data isn’t publicly available for this relatively new material.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as woody-amber modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For woody base notes |
Classic Accords
Tip: Use in trace amounts to add metallic sheen to woody accords without overpowering.
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 public RIFM assessment available for this material.
Sustainability
As a synthetic material, this compound avoids natural resource depletion but requires petrochemical feedstocks. Its production energy footprint is unknown due to proprietary synthesis routes. Being used at low concentrations helps minimize environmental impact in finished products.
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Ingredient Data Sheet
CAS 1632042-40-0Physical Properties
| Molecular Weight | 168.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.5🔬 PubChem |
| Boiling Point | 215 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0182 mmHg @ 25°C📊 OPERA |
| Flash Point | 85.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0015💻 Calculated |
| log Kp (skin permeability) | -1.952💻 Calculated |
| SMILES | CCC(C1CCC(=CC1C)C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | muskywoody• leffingwell |
| Functional Groups | alcoholalkene💻 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: DTXSID801251288
Physical Properties
| Molecular Weight | 168.28 g/mol🔬 EPA CompTox |
| Density | 0.912 g/cm^3📊 OPERA |
| Boiling Point | 226.244 °C📊 OPERA |
| Melting Point | 46.674 °C📊 OPERA |
| Flash Point | 88.153 °C📊 OPERA |
| Refractive Index | 1.468 Dimensionless📊 OPERA |
| Molar Volume | 187.339 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.315 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.315 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.315 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.46 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.023 mmHg📊 OPERA |
| Viscosity | 11.154 cP📊 OPERA |
| Surface Tension | 29.815 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.569 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 52.086 cm^3/mol📊 OPERA |
| Polarizability | 20.648 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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