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sec-Butyl Isothiocyanate - >98.0%(GC), high purity , CAS No.4426-79-3

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sec-Butyl Isothiocyanate - >98.0%(GC), high purity , CAS No.4426-79-3

COA

Grade & Purity:

≥98%(GC)

Cas Number: 4426-79-3
Molecular Weight: 115.19
EC Number: 224-609-8
MDL number: MFCD00041108
PubChem CID: 78151

In stock

Item Number

B140604

Grouped product items
SKU	Size	Availability	Price	Qty
B140604-5g	5g	2	$13.90
B140604-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$51.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

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 Temp	Argon charged
Shipped In	Normal

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
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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-isothiocyanatobutane
INCHI	InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKey	TUFJIDJGIQOYFY-UHFFFAOYSA-N
Smiles	CCC(C)N=C=S
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

1 results found

Lot Number	Certificate Type	Date	Item
J1628088	Certificate of Analysis	Aug 19, 2024	B140604

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 Å²
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

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