3-Cyclohexene-1-methanol, ,4-dimethyl–(4-methyl-3-penten-1-yl)- (CAS 72691-24-8) — Woody Middle Note Fragrance Ingredient
3-_Cyclohexene-_1-_methanol, _,_4-_dimethyl-__-_(4-_methyl-_3-_penten-_1-_yl)_-
CAS 72691-24-8
What Is 3-_Cyclohexene-_1-_methanol, _,_4-_dimethyl-__-_(4-_methyl-_3-_penten-_1-_yl)_-?
This synthetic fragrance ingredient is used in modern perfumery to create fresh, woody aromas. It’s found in body care products and fine fragrances. The compound adds complexity to citrus and woody accords, helping create contemporary scent profiles that evolve beautifully on skin.
Safety Profile
GENERALLY SAFEWhat Does 3-_Cyclohexene-_1-_methanol, _,_4-_dimethyl-__-_(4-_methyl-_3-_penten-_1-_yl)_- Smell Like?
A crisp, woody aroma with subtle citrus undertones that evolves into a clean, slightly musky dry-down. Imagine freshly cut cedar planks with a whisper of lemon zest, transitioning to a smooth sandalwood-like finish. The scent has excellent diffusion with moderate tenacity.
2D Molecular Structure
SMILES: CC(C)=CCCC(C)(O)C1CCC(C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
This cyclohexene derivative belongs to the terpenoid family, synthesized through Diels-Alder reactions or hydrogenation of terpene precursors. The molecule’s structure features both cyclic and branched aliphatic components, contributing to its balanced volatility profile. The specific spatial arrangement of substituents creates its distinctive woody-citrus character.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Woody modifier |
| Body Care | 0.5-1.5% | Up to 2% | Freshness booster |
Classic Accords
Tip: Use with citrus top notes to extend their freshness into the heart phase.
Alternatives & Comparisons
Similar woody profile but with more pronounced citrus character and better stability in alkaline formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions
RIFM Assessment
Not currently evaluated by RIFM
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. Production typically uses petrochemical feedstocks, though some manufacturers may employ bio-based precursors. The environmental impact depends on specific synthesis routes and energy efficiency.
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Ingredient Data Sheet
CAS 72691-24-8Physical Properties
| Molecular Weight | 222.37 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.8🔬 PubChem |
| Boiling Point | 293.6 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0074 mmHg @ 25°C📊 OPERA |
| Flash Point | 162.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0005💻 Calculated |
| log Kp (skin permeability) | -1.358💻 Calculated |
| SMILES | CC1=CCC(CC1)C(C)(CCC=C(C)C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.6 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | alcoholalkene💻 RDKit |
Regulatory Status
| IFRA Listed | Yes — see IFRA Standards for category limits⚖️ IFRA 51 |
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: DTXSID80859437
Physical Properties
| Molecular Weight | 222.372 g/mol🔬 EPA CompTox |
| Density | 0.911 g/cm^3📊 OPERA |
| Boiling Point | 294.8 °C🔬 EPA CTX |
| Melting Point | 76.7 °C📊 OPERA |
| Flash Point | 162.5 °C🔬 EPA CTX |
| Refractive Index | 1.494 Dimensionless📊 OPERA |
| Molar Volume | 240.926 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.8 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.713 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.713 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.93 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg📊 OPERA |
| Viscosity | 9.719 cP📊 OPERA |
| Surface Tension | 31.485 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.411 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 70.14 cm^3/mol📊 OPERA |
| Polarizability | 27.806 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.
