Flavor ingredient regulatory record

5-(Methylthio)pentyl isothiocyanate

5-(Methylthio)pentyl isothiocyanate is an isothiocyanate in the sulfur family, FEMA GRAS under FEMA number 4416 (CAS 4430-42-6). Its odor is pungent, mustard-like, sulfurous, green.

FEMA
4416
CAS
4430-42-6
JECFA
1896
Formula
C7H13NS2

GRAS status: FEMA GRAS, publication 23. Recorded by FDA in the Substances Added to Food inventory under CAS 4430-42-6.

Structure

2D structure of 5-(Methylthio)pentyl isothiocyanate
Structure of 5-(Methylthio)pentyl isothiocyanate, C7H13NS2. Drawn from the canonical SMILES.

Identity

IUPAC name 1-isothiocyanato-5-methylsulfanylpentane
CAS number 4430-42-6
FEMA number 4416
Molecular formula C7H13NS2
Molecular weight 175.32 g/mol
SMILES CSCCCCCN=C=S
InChIKey HBVIMVJTUQNSEP-UHFFFAOYSA-N
PubChem CID 206037
FDA UNII 0L0K74BW6T
EPA DTXSID DTXSID00196119
Chemical class Isothiocyanate
Boiling point 155 °C
Flash point 62 °C

Also known as: Pentane, 1-isothiocyanato-5-(methylthio)-, Isothiocyanic acid, 5-(methylthio)pentyl ester, 1-Isothiocyanato-5-(methylthio)pentane, 5-(Methylthio)pentyl isothiocyante, Berteroin, (5-Isothiocyanatopentyl)(methyl)sulfane, berteroin, 1-isothiocyanato-5-methylsulfanylpentane, pentane, 1-isothiocyanato-5-(methylthio)-, 1-isothiocyanato-5-(methylsulfanyl)pentane, 5-methylthiopentyl isothiocyanate, (5-isothiocyanatopentyl)(methyl)sulfane.

Can 5-(Methylthio)pentyl isothiocyanate be labeled natural?

5-(Methylthio)pentyl isothiocyanate occurs in nature, so the label depends on the route: 5-(Methylthio)pentyl isothiocyanate won from a natural source by a physical, enzymatic or microbiological process is natural flavor in the United States, and synthesized 5-(Methylthio)pentyl isothiocyanate is artificial. The EU and UK grant the natural claim only to that natural route; Mercosur and Mexico call synthetic material identical-to-natural.

United States
Natural or artificial, by process
European Union and UK
Natural only from natural material
Mercosur and Mexico
Natural or identical-to-natural

How each market defines the classes: natural vs artificial flavor under 21 CFR 101.22.

Regulatory status, with citations

United States

5-(Methylthio)pentyl isothiocyanate is FEMA GRAS under FEMA number 4416. It is cited in the Code of Federal Regulations at 21 CFR 172.515.

21 CFR 172.515

European Union and United Kingdom

No EU FL number is on file for 5-(Methylthio)pentyl isothiocyanate. That is not a finding either way. The Union List covers defined flavouring substances, so natural complex materials are handled as flavouring preparations under Parts B to F and never receive a number, and substances used as additives sit under Regulation 1333/2008 instead. Confirm the position before EU or UK use.

JECFA (WHO / FAO)

JECFA number 1896, evaluated at the 69th meeting in 2008. no safety concern at current levels of intake.

JECFA monograph

Other US flags

Not on the California Proposition 65 list.

Odor and taste

Odor: Pungent, mustard-like, sulfurous, green.

Where it is used

5-(Methylthio)pentyl isothiocyanate is used in seasoning, sauces, condiments and snacks, typically as a sulfur note.

Structurally similar flavor ingredients

Flavor ingredients with a GRAS determination closest to 5-(Methylthio)pentyl isothiocyanate by structure. Whether one can replace it is a sensory and regulatory call; the reformulation tool works that through.

MaterialFEMASimilarityOccurrence
Hexyl isothiocyanate442292%In nature
5-Hexenyl isothiocyanate442191%In nature
Phenethyl isothiocyanate401483%In nature
3-(Methylthio)propyl isothiocyanate331282%In nature
Butyl isothiocyanate408282%In nature

More isothiocyanates in this index

Isopropyl isothiocyanate · Hexyl isothiocyanate · Methyl isothiocyanate · 2-Butyl isothiocyanate · Isoamyl isothiocyanate · 3-(Methylthio)propyl isothiocyanate

5-(Methylthio)pentyl isothiocyanate FAQ

Is 5-(Methylthio)pentyl isothiocyanate FEMA GRAS?

Yes. The FEMA Expert Panel lists 5-(Methylthio)pentyl isothiocyanate as GRAS under FEMA number 4416. It is also codified at 21 CFR 172.515.

What are the FEMA and CAS numbers for 5-(Methylthio)pentyl isothiocyanate?

5-(Methylthio)pentyl isothiocyanate is FEMA 4416, CAS 4430-42-6. FEMA files it in the sulfur flavor category.

Does 5-(Methylthio)pentyl isothiocyanate count as natural in the US and the EU?

Since 5-(Methylthio)pentyl isothiocyanate is found in nature, US labeling follows how it was obtained: natural flavor from a natural source and a natural process, artificial when 5-(Methylthio)pentyl isothiocyanate is synthesized. The EU and UK grant the natural claim only to that natural route; Mercosur and Mexico call synthetic material identical-to-natural.

Is 5-(Methylthio)pentyl isothiocyanate approved in the EU?

No EU FL number is on file for 5-(Methylthio)pentyl isothiocyanate. It has a JECFA evaluation (JECFA 1896), which the EU list draws on, but the Union List entry itself should be confirmed before EU use.

Has JECFA evaluated 5-(Methylthio)pentyl isothiocyanate?

Yes. JECFA number 1896, evaluated at the 69th meeting in 2008. Conclusion: no safety concern at current levels of intake.

How is 5-(Methylthio)pentyl isothiocyanate described, and where does it show up?

Flavorists describe 5-(Methylthio)pentyl isothiocyanate as pungent, mustard-like, sulfurous, green. It is used in seasoning, sauces, condiments and snacks.

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Sources and attribution. The identity and regulatory facts on this page are taken from the FDA Substances Added to Food inventory, a US government record, which lists this substance as 5-(METHYLTHIO)PENTYL ISOTHIOCYANATE under CAS 4430-42-6 and carries its FEMA number, its JECFA flavor number. The inventory is searchable at FDA. FDA records its technical effect as flavoring agent or adjuvant.

A FEMA GRAS conclusion is reached by the Expert Panel of the Flavor and Extract Manufacturers Association of the United States, and the FEMA number names that conclusion. FEMA publishes its own entry for this substance in the FEMA Flavor Library, which is the authoritative record of what the Panel decided and is worth reading alongside this page.

Ambrose Compliance is not affiliated with, endorsed by, or sponsored by FEMA. FEMA and FEMA GRAS are used here as identifiers for a published regulatory determination, not as marks of any relationship between FEMA and Ambrose.

About this page. Facts come from the FDA Substances Added to Food inventory, the Code of Federal Regulations, the EPA TSCA Inventory, the EU Union List, JECFA and the Ambrose database, with FEMA's published determination cited where it applies; parts of the text are written by Ambrose AI, which can make mistakes. Check the cited source before relying on anything here. This is not regulatory or legal advice.