2-Methyl-4-propyl-1,3-oxathiane (CAS 67715-80-4) — Sweet Top to Middle Note Fragrance Ingredient
2-Methyl-4-propyl-1,3-oxathiane
CAS 67715-80-4
What Is 2-Methyl-4-propyl-1,3-oxathiane?
2-Methyl-4-propyl-1,3-oxathiane is a synthetic fragrance ingredient used to add tropical and fruity nuances to perfumes and personal care products. It’s often found in body washes, shampoos, and summer fragrances. This molecule matters because it can mimic natural tropical fruit aromas at a fraction of the cost, making exotic scents more accessible in mass-market products while maintaining good stability in formulations.
Safety Profile
USE WITH AWARENESSWhat Does 2-Methyl-4-propyl-1,3-oxathiane Smell Like?
This oxathiane derivative bursts with a juicy, tropical fruit explosion reminiscent of passionfruit and guava, with a subtle sulfurous undertone that adds complexity. The top note is bright and slightly citrusy, evolving into a creamy, lactonic heart reminiscent of coconut milk. The dry-down reveals a faintly marine, ozonic character that lingers close to the skin. Its distinctive profile bridges fruity and marine accords, making it particularly useful for modern aquatic and tropical compositions where conventional fruity notes might feel too sweet or one-dimensional.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the salty, ambergris-like qualities with a modern fruity-marine twist, complementing the orange and cedar notes.
Adds tropical depth to the citrus top notes while reinforcing the marine character in this iconic summer fragrance.
2D Molecular Structure
SMILES: CCCC1CCOC(C)S1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Methyl-4-propyl-1,3-oxathiane belongs to the heterocyclic sulfur compounds class, specifically oxathianes. These molecules are valued for their ability to combine fruity and marine odor characteristics. The synthesis typically involves the acid-catalyzed cyclization of 3-mercaptohexanol with aldehydes or ketones. The propyl side chain influences the tropical fruit character, while the sulfur atom contributes to the distinctive marine aspects. The methyl group at position 2 affects volatility and odor strength, making this particular oxathiane suitable for top-to-middle note applications.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 220-230 °C (estimated) |
| Density | ~1.0 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | For tropical and marine accords |
| Personal Care | 0.1-0.5% | Up to 1% | In shower gels and shampoos |
Classic Accords
Tip: Use with citrus top notes to enhance diffusion and tropical fruit character in the opening.
Alternatives & Comparisons
When a more pronounced tropical passionfruit character is desired, though lacking the marine nuances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under IFRA standards. General usage guidelines apply.
RIFM Assessment
Under evaluation by RIFM. Preliminary data suggests safe use at current industry levels.
Sustainability
As a synthetic material, 2-Methyl-4-propyl-1,3-oxathiane offers consistent quality without natural sourcing pressures. Its efficient synthesis from petrochemical precursors makes it more sustainable than some natural tropical ingredients that require extensive agricultural land. However, like all synthetic materials, responsible manufacturing practices should be followed to minimize environmental impact.
Explore 2-Methyl-4-propyl-1,3-oxathiane
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
- Brenna et al. (2012). Heterocyclic Sulfur Compounds in Perfumery. Flavour and Fragrance Journal.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 67715-80-4Physical Properties
| Molecular Weight | 160.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 196 °C🔬 EPA CompTox |
| Vapor Pressure | 0.5623 mmHg @ 25°C📊 OPERA |
| Flash Point | 90.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0479💻 Calculated |
| log Kp (skin permeability) | -1.761💻 Calculated |
| SMILES | CCCC1CCOC(S1)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitygreensulfuroustropical• leffingwell |
| Functional Groups | ether💻 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: DTXSID9047706
Physical Properties
| Molecular Weight | 160.28 g/mol🔬 EPA CompTox |
| Density | 0.976 g/cm^3🔬 EPA CTX |
| Boiling Point | 209.098 °C📊 OPERA |
| Melting Point | 4.461 °C📊 OPERA |
| Flash Point | 77.512 °C📊 OPERA |
| Refractive Index | 1.46 Dimensionless📊 OPERA |
| Molar Volume | 171.046 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.245 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.245 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.245 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5 Log10 unitless📊 OPERA |
| Water Solubility | 0.013 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.511 mmHg📊 OPERA |
| Viscosity | 3.072 cP📊 OPERA |
| Surface Tension | 30.773 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.629 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 46.882 cm^3/mol📊 OPERA |
| Polarizability | 18.585 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
- Linalyl Acetate (CAS 115-95-7) — Floral Heart Note Fragrance Ingredient
- Phenylethyl isoamyl ether (CAS 56011-02-0) — Floral Top-Middle Note Fragrance Ingredient
- Propionaldehyde (CAS 123-38-6) — Green Top Note Fragrance Ingredient
- Lime oil distilled (CAS 8008-26-2) — Citrus Top Note Fragrance Ingredient
