2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol (CAS 1612888-42-2) — Woody Middle Note Fragrance Ingredient
2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol
CAS 1612888-42-2
What Is 2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol?
2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol is a synthetic fragrance ingredient used in modern perfumery. While not commonly recognized by name, it may appear in niche or avant-garde fragrances. This compound contributes unique olfactory characteristics that help perfumers create innovative scent profiles. Its synthetic origin allows for consistent quality and availability in fragrance formulations.
Safety Profile
GENERALLY SAFEWhat Does 2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol Smell Like?
This synthetic molecule offers a complex olfactory profile with subtle nuances. It may present initial green, slightly herbal notes that evolve into a more woody, earthy character with time. The thiophene ring contributes a faint sulfurous undertone, while the ethanol moiety adds a soft, slightly boozy warmth. The dry-down reveals a lingering, musky-woody persistence that adds depth to fragrance compositions. Its behavior on skin is moderately persistent, making it useful as a bridge between top and middle notes.
2D Molecular Structure
SMILES: CC(C)C1CCC(C)(CCO)S1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol is a synthetic sulfur-containing alcohol. The molecule features a tetrahydrothiophene (thiophane) ring substituted with isopropyl and methyl groups, with an ethanol side chain. This structure combines hydrophobic (isopropyl) and hydrophilic (hydroxy) regions, influencing its solubility and volatility. The stereochemistry of the substituents may significantly impact its olfactory properties, though specific data on enantiomeric forms is currently limited in published literature.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier in woody accords |
| Functional Fragrance | 0.1-1% | Up to 3% | Adds depth to household products |
Classic Accords
Tip: Use sparingly in floral compositions to add earthy complexity without overpowering.
Alternatives & Comparisons
Offers similar woody character without sulfur notes, suitable for applications requiring cleaner profiles.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
Full safety assessment not yet completed by RIFM.
Sustainability
As a synthetic material, this compound’s environmental impact depends primarily on manufacturing processes. Being produced in controlled conditions typically results in lower ecological impact than some natural alternatives that require extensive agricultural land use. However, the long-term biodegradability profile of this specific molecule has not been thoroughly studied.
Explore 2-(5-Isopropyl-2-methyl-tetrahydro-thiophen-2-yl)-ethanol
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Ingredient Data Sheet
CAS 1612888-42-2Physical Properties
| Molecular Weight | 188.33 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 249 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0032 mmHg @ 25°C📊 OPERA |
| Flash Point | 131.7 °C🔬 EPA CompTox |
| Involatility Index | 0.0003💻 Calculated |
| log Kp (skin permeability) | -1.932💻 Calculated |
| SMILES | CC(C)C1CCC(S1)(C)CCO🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.4 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | alcohol💻 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: DTXSID801372963
Physical Properties
| Molecular Weight | 188.33 g/mol🔬 EPA CompTox |
| Density | 0.972 g/cm^3📊 OPERA |
| Boiling Point | 256.769 °C📊 OPERA |
| Melting Point | 51.514 °C📊 OPERA |
| Flash Point | 121.236 °C📊 OPERA |
| Refractive Index | 1.489 Dimensionless📊 OPERA |
| Molar Volume | 193.804 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.304 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.304 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.304 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.42 Log10 unitless📊 OPERA |
| Water Solubility | 0.017 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.004 mmHg📊 OPERA |
| Viscosity | 23.92 cP📊 OPERA |
| Surface Tension | 32.729 dyn/cm📊 OPERA |
| Thermal Conductivity | 125.599 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 55.949 cm^3/mol📊 OPERA |
| Polarizability | 22.18 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.
Related Research
- Alcohols, C12-14-secondary, ethoxylated (CAS 84133-50-6) — Sweet Base Note Fragrance Ingredient
- Mastic absolute (CAS 68991-39-9) — Woody Base Note Fragrance Ingredient
- Oxacyclohexadec-12-en-2-one, (12Z)- (CAS 111879-79-9) — Musky Base Note Fragrance Ingredient
- Dihydrocarveol (R,R,R) (CAS 38049-26-2) — Green Top to middle Note Fragrance Ingredient
