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3-Methylbutyl isothiocyanate - ≥97%, high purity , CAS No.628-03-5

COA

Grade & Purity:

≥97%

Cas Number: 628-03-5
Molecular Weight: 129.23
PubChem CID: 79086

In stock

Item Number

M694651

Grouped product items
SKU	Size	Availability	Price	Qty
M694651-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,005.90

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

Names and Identifiers

IUPAC Name	1-isothiocyanato-3-methylbutane
INCHI	InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChIKey	JATNWMBUDXLMEO-UHFFFAOYSA-N
Smiles	CC(C)CCN=C=S
Isomeric SMILES	CC(C)CCN=C=S
PubChem CID	79086
Molecular Weight	129.23

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	183-184°
Molecular Weight	129.229 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	129.061 Da
Monoisotopic Mass	129.061 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	92.700
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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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