(S1)-Methoxy-3-heptanethiol (CAS 400052-49-5) — Citrus Top to middle Note Fragrance Ingredient
(S1)-Methoxy-3-heptanethiol
CAS 400052-49-5
What Is (S1)-Methoxy-3-heptanethiol?
(S1)-Methoxy-3-heptanethiol is a synthetic fragrance ingredient primarily used in professional perfumery. It’s not commonly encountered in consumer products outside of fine fragrances. This molecule matters as it contributes unique sulfurous nuances that can enhance tropical or exotic fragrance profiles, though its use is specialized due to its potent nature.
Safety Profile
PROFESSIONAL USEWhat Does (S1)-Methoxy-3-heptanethiol Smell Like?
This thiol derivative delivers an intense, diffusive aroma that evolves from an initial pungent sulfurous blast reminiscent of grapefruit peel and tropical fruits, through a heart phase of meaty, onion-like nuances, settling into a lingering sulfury-woody dry down. The methoxy group tempers the raw sulfur character, creating a complex interplay between fruity, savory, and slightly metallic facets that behaves differently at various concentrations.
2D Molecular Structure
SMILES: CCCC[C@H](S)CCOC
Chemistry, Properties & Perfumer Guide
The Chemistry
(S1)-Methoxy-3-heptanethiol belongs to the class of chiral thioether compounds. As a synthetic molecule, it doesn’t occur naturally and is produced through organosulfur chemistry routes, typically involving the reaction of heptenyl derivatives with methanethiol under controlled conditions. The (S1) stereocenter is crucial for its odor profile, as the enantiomeric form would exhibit different olfactory characteristics. The methoxy group at position 3 creates an interesting electronic effect that modulates the sulfur’s reactivity and volatility.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.3% | Used as trace modifier |
| Functional Fragrance | Not used | N/A | Generally avoided |
| Flavor | Not used | N/A | Not food-approved |
Classic Accords
Tip: Use in extreme dilution and always pre-dilute to 1% or lower before incorporating into bases.
Alternatives & Comparisons
Offers similar tropical fruit nuances with less sulfurous intensity, more suitable for consumer products.
Provides fruity-sulfurous character at safer usage levels for mainstream applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restriction, but falls under general thiol guidelines requiring careful usage.
GHS Classification
RIFM Assessment
No RIFM assessment found due to specialized professional use status.
Sustainability
As a synthetic compound, production involves petrochemical feedstocks with standard industrial processes. The specialized nature of this material means production volumes are low, minimizing environmental impact. No known ecological toxicity data available.
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Physicochemical Properties
DTXSID: DTXSID30193075
Physical Properties
| Molecular Weight | 162.29 g/mol🔬 EPA CompTox |
| Density | 0.903 g/cm^3🔬 EPA CTX |
| Boiling Point | 204.082 °C📊 OPERA |
| Melting Point | -78.769 °C📊 OPERA |
| Flash Point | 76.628 °C📊 OPERA |
| Refractive Index | 1.45 Dimensionless📊 OPERA |
| Molar Volume | 181.377 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.702 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.997 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.391 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.31 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.449 mmHg📊 OPERA |
| Viscosity | 1.396 cP📊 OPERA |
| Surface Tension | 27.429 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 48.712 cm^3/mol📊 OPERA |
| Polarizability | 19.311 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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