sec-Butyl Isothiocyanate - ≥98%(GC) , CAS No.4426-79-3

CAS: 4426-79-3 Cat. No.: B140604 Molecular Weight: 115.19 EC Number: 224-609-8

GRADE & PURITY ≥98%(GC)

Synonyms

4-TRIFLUOROMETHYLPHENYLACETONITRILE | BBL027965 | BDBM50096278 | J-802072 | 2-BUTYL ISOTHIOCYANATE, (+/-)- | AKOS016042567 | FT-0635288 | FEMA NO. 4419 | 2-BUTYLISOTHIOCYANATE [FHFI] | AKOS000212507 | Q27251375 | STK397518 | DTXSID80863392 | Isothiocyanic

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-TRIFLUOROMETHYLPHENYLACETONITRILE | BBL027965 | BDBM50096278 | J-802072 | 2-BUTYL ISOTHIOCYANATE, (+/-)- | AKOS016042567 | FT-0635288 | FEMA NO. 4419 | 2-BUTYLISOTHIOCYANATE [FHFI] | AKOS000212507 | Q27251375 | STK397518 | DTXSID80863392 | Isothiocyanic

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCC(C)N=C=S
• IUPAC Name: 2-isothiocyanatobutane
• InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N
• INCHI: 1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
• Isomeric SMILES: CCC(C)N=C=S
• Molecular Weight: 115.19
• Reaxy-Rn: 1720744
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive ;air sensitive
• Refractive Index: 1.49
• Flash Point(°C): 44 °C
• Boil Point(°C): 159°C
• Molecular Weight: 115.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.046 Da
• Monoisotopic Mass: 115.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jiali Wang, Zhiwen Li, Ying Wei, Jiguang Luo, Xiaoli Dou, Meiying Fu, Xiangping Zeng, Bao Wang, Zhixiang Zhao, Huifang Wang, Baibi Zhu.  (2025)  The Chemical Composition and Nematicidal Activity of Wasabi (Eutrema japonicum) Rhizome Extract Against Meloidogyne enterolobii.  Plants-Basel,  14  (21): (3310).  [PMID:41225861] [10.3390/plants14213310]