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· · COA & SDS available for every product · Same-day shipping on in-stock items Hexyl isothiocyanate - ≥97% , CAS No.4404-45-9
Synonyms
1-Isothiocyanatohexane # | EN300-17186 | SCHEMBL331230 | EINECS 224-549-2 | FEMA NO. 4422 | Z56899052 | Isothiocyanic acid, hexyl ester | n-hexylisothiocyanate | Hexyl isothiocyanate, 95% | 1-Isothiocyanatohexane | 1-Isothiocyanato-hexane | FS-3912 | Hexy
Storage
Store at 2-8°C,Argon charged
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Why this grade ≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at 2-8°C,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
1-Isothiocyanatohexane # | EN300-17186 | SCHEMBL331230 | EINECS 224-549-2 | FEMA NO. 4422 | Z56899052 | Isothiocyanic acid, hexyl ester | n-hexylisothiocyanate | Hexyl isothiocyanate, 95% | 1-Isothiocyanatohexane | 1-Isothiocyanato-hexane | FS-3912 | Hexy
Specifications & Purity
≥97%
Storage
Store at 2-8°C, Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Canonical Smiles CCCCCCN=C=S IUPAC Name 1-isothiocyanatohexane InChIKey WXYAXKKXIGHXDS-UHFFFAOYSA-N INCHI 1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 Isomeric SMILES CCCCCCN=C=S WGK Germany 3 Molecular Weight 143.25 Beilstein 1751837 Reaxy-Rn 1751837 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751837&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification 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.
3D Structure Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Sensitivity Moisture Sensitive Refractive Index 1.493(lit.) Flash Point(°F) 195.8 °F Flash Point(°C) 91 °C Boil Point(°C) 136-138 °C/96 mmHg(lit.) Molecular Weight 143.250 g/mol XLogP3 3.900 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 5 Exact Mass 143.077 Da Monoisotopic Mass 143.077 Da Topological Polar Surface Area 44.500 Ų Heavy Atom Count 9 Formal Charge 0 Complexity 95.100 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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