Molekula
Hexyl isothiocyanate
Supplying 4,500+ customers in over 80 countries
ISO 9001:2015 & ISO 14001:2015 certified · Supplying laboratories and industry since 2000 · Listed pack sizes are a starting point — we manufacture, source and repack to the quantity you need
Hexyl isothiocyanate is an organic compound with a strong mustard-like odor, primarily used in flavor and fragrance applications, as well as a chemical intermediate in organic synthesis. It is also found in cruciferous vegetables and contributes to their pungent aroma. This chemical has a CAS number of 4404-45-9, with the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. It is typically stored at ambient conditions and carries a signal word of "Danger" due to its hazardous properties. Molekula supplies Hexyl isothiocyanate from research to bulk quantities with full documentation and ISO 9001:2015 traceability.
Example image for illustration only. Other packaging and pack sizes are available.
Pricing & pack sizes
These pack sizes aren't a limit. Molekula manufactures, sources and repacks to order — if you need 500 kg and only see 1 kg listed, . We quote from grams to multi-tonne.
Need a different size? Add the nearest pack and change the size in your basket — we price it at the same rate per unit.
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5 g — $67.30 per pack
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Tell us how much you need and when — drums, IBCs, sacks or a one-off bulk lot. We'll manufacture or source it and come back with a price.
Prices exclude VAT/sales tax and shipping.
Specifications
| Property | Value |
|---|---|
| Appearance | Colourless to light yellow liquid |
| Assay | >97% |
Storage & handling
| Property | Value |
|---|---|
| Storage Temperature | Ambient |
| Flash Point | 91 °C |
| Transport Class | 6.1 |
| Packing Group | III |
| Acidity | Acid |
Literature values
Published physical properties of the substance, not batch specifications.
| Property | Value |
|---|---|
| Boiling Point | 218 to 219 °C at 760 mmHg |
| Solubility (other solvents) | Very slightly soluble in water; freely soluble in ether |
Source: PubChem CID 78120 (Human Metabolome Database (HMDB), Joint FAO/WHO Expert Committee on Food Additives (JECFA))
Identification
| Property | Value |
|---|---|
| SKU | 12971778 |
| CAS Number | 4404-45-9 |
| IUPAC Name | 1-isothiocyanatohexane |
| EC Number | 224-549-2 |
| Molecular Formula | C7H13NS |
| Molecular Weight | 143.25 |
| Exact Mass | 143.0769 |
| SMILES | CCCCCCN=C=S |
| InChIKey | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 |
| PubChem CID | 78120 |
| UN Number | UN2810 |
| REACH Code | Y110 |
| HTS Code | 2930904950 |
| Tariff Code | 2930909599 |
Safety & GHS
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Toxic
GHS06
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Health Hazard
GHS07
Hazard statements
- H301 + H311 + H331 Toxic if swallowed, in contact with skin or if inhaled
- H315 Causes skin irritation
- H319 Causes serious eye irritation
- H335 May cause respiratory irritation
Precautionary statements
- P260 Do not breathe dust/fume/gas/mist/vapours/spray
- P280 Wear protective gloves/protective clothing/eye protection/face protection
- P301+310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
- P302+352 IF ON SKIN: Wash with soap and water
- P305+351+338 IF IN EYES: Rinse with water for several minutes. Remove contact lenses if present and easy to do. Continue rinsing
- P307+311 IF exposed: Call a POISON CENTER or doctor/physician
Documents
Safety Data Sheets (SDS)
Available in English, French, German, Italian, Portuguese, Spanish.
Certificate of Analysis (CoA) by batch
Enter a lot or batch number to retrieve the CoA for that specific batch. We can generate one from spec data if no PDF is on file.
Synonyms
- 1-Hexyl isothiocyanate
- 1-Isothiocyanatohexane
- FEMA NO. 4422
- Hexane, 1-isothiocyanato-
- hexanisothiocyanate
- HEXYL ISOTHIOCYANATE, 1-
- Isothiocyanic acid, hexyl ester
- n-Hexyl isothiocyanate
- WXYAXKKXIGHXDS-UHFFFAOYSA-N
Frequently asked questions
What is hexyl isothiocyanate commonly used for?
Hexyl isothiocyanate is primarily used as a flavoring agent in food and beverages, contributing a mustard-like or horseradish-like taste, and is also employed in fragrance formulations.
What is the chemical formula and molecular weight of hexyl isothiocyanate?
The chemical formula is **C7H13NS**, and the molecular weight is **143.25 g/mol**.
What safety classification does hexyl isothiocyanate have?
The signal word for hexyl isothiocyanate is **Danger**, indicating it requires careful handling due to potential hazards.
How should hexyl isothiocyanate be stored?
It should be stored at **ambient temperature** in a cool, dry place, away from incompatible substances and sources of ignition.
Does Molekula supply hexyl isothiocyanate in bulk quantities?
Yes, Molekula can supply hexyl isothiocyanate in bulk, with quantities tailored to your specific requirements.
What documentation comes with an order of hexyl isothiocyanate?
Each order includes a **Certificate of Analysis (CoA)**, Material Safety Data Sheet (MSDS), and a product specification sheet.
Ready to order or need a custom pack?
Tell us the product, grade, and quantity — Molekula usually responds within one working day with pricing and lead time.