5-Hexenyl Isothiocyanate (CAS 49776-81-0) — Top Note Fragrance Ingredient
5-Hexenyl Isothiocyanate
CAS 49776-81-0
What Is 5-Hexenyl Isothiocyanate?
5-Hexenyl Isothiocyanate (CAS 49776-81-0) is an aroma chemical used as a fragrance and flavour ingredient. Its odour is described as bakery, sweet and fruit, placing it within the green family as a top note with medium volatility. With a molecular weight of 141.2 (formula C7H11NS), it is handled by perfumers as a building block for compositions where a bakery character is desired. The data below is compiled from public chemical and regulatory sources.
Safety Profile
USE WITH AWARENESS
What Does 5-Hexenyl Isothiocyanate Smell Like?
The odour profile of 5-Hexenyl Isothiocyanate is reported as bakery, sweet, fruit, fish, garlic, spices, cold, sour, burnt, acid, warm, musky, sweaty, ammonia/urinous, wood, grass, flower, chemical, edible, aldehydic, fresh, fatty, rose, waxy. The dominant facet is its bakery character, with the remaining notes adding nuance and complexity. As a top note it contributes to the opening of a fragrance. Perceived intensity and exact character depend on concentration, the carrier and the surrounding accord.
Scent Profile
Profile derived from public odour-descriptor data; relative, not absolute.
Chemistry & Properties
The Chemistry
5-Hexenyl Isothiocyanate has the molecular formula C7H11NS and a molecular weight of 141.2 g/mol. Its canonical SMILES representation is C=CCCCCN=C=S. Its reported log P (XLogP) of 2.45 indicates a lipophilic, oil-soluble molecule, which informs how it partitions in a formula. Physical constants below are drawn from PubChem and EPA CompTox public datasets.
Physical & Chemical Properties
| Molecular Weight | 141.2 g/mol |
|---|---|
| Boiling Point | 213.0 °C |
| Melting Point | -7.19 °C |
| Flash Point | 86.59 °C |
| Density | 0.96 g/cm³ |
| Vapor Pressure | 0.558 mmHg |
| Water Solubility | 0.001 g/L |
| XLogP | 2.45 |
Perfumer Guide
Alternatives & Comparisons
Ingredients occupying a similar odour space — useful as substitutes or companions when 5-Hexenyl Isothiocyanate is unavailable or restricted.
Shares bakery, sweet, fruit character — a candidate substitute or companion in the same odour space.
Shares bakery, sweet, fruit character — a candidate substitute or companion in the same odour space.
Shares bakery, sweet, fruit character — a candidate substitute or companion in the same odour space.
Safety & Regulatory
⚠ Regulatory Disclaimer
General reference only. IFRA, REACH and EU Cosmetics Regulation standards update periodically. Consult the current IFRA Standards Library before formulating. Not legal or regulatory advice.
IFRA Status
No IFRA restriction recorded in the data set. This is not a guarantee of unrestricted status — always confirm against the current IFRA Standards Library.
GHS Classification
Open 5-Hexenyl Isothiocyanate in Fragrance Studio (Pro) for the calibrated vapour-pressure curve, the modelled odour-threshold estimate, and the substitute-matching engine across 2,900+ aromachemicals.
References & Sources
- PubChem Compound Summary (NIH) — search by InChIKey
- EPA CompTox Chemicals Dashboard — physicochemical & fate data
- IFRA Standards Library (49th / 51st Amendment)
Data: PubChem (NIH), EPA CompTox, IFRA. Last reviewed: Jun 2026.
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