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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-Buten-1-yl Isothiocyanate - ≥96%(GC) , CAS No.3386-97-8
Synonyms
FEMA NO. 4418 | AKOS000276673 | BDBM50104735 | But-3-enyl isothiocyanate | 1-Butene 4-isothiocyanate | Isothiocyanic Acid 3-Buten-1-yl Ester | 13O98H1EW1 | CHEBI:138747 | MLS000736795 | I0443 | Q27251535 | 1-Butene, 4-isothiocyanato- | 3-Buten-1-yl Isothi
Storage
Argon charged,Room temperature
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Why this grade ≥96%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Argon charged,Room temperature Ships Normal 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
FEMA NO. 4418 | AKOS000276673 | BDBM50104735 | But-3-enyl isothiocyanate | 1-Butene 4-isothiocyanate | Isothiocyanic Acid 3-Buten-1-yl Ester | 13O98H1EW1 | CHEBI:138747 | MLS000736795 | I0443 | Q27251535 | 1-Butene, 4-isothiocyanato- | 3-Buten-1-yl Isothi
Specifications & Purity
≥96%(GC)
Storage
Argon charged, Room temperature
Names and Identifiers Canonical Smiles C=CCCN=C=S IUPAC Name 4-isothiocyanatobut-1-ene InChIKey SKIHGKNFJKJXPX-UHFFFAOYSA-N INCHI 1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 Isomeric SMILES C=CCCN=C=S Molecular Weight 113.18 Beilstein 4(4)1097 Reaxy-Rn 1741823 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741823&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(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Sensitivity Moisture sensitive Refractive Index 1.52 Flash Point(°C) 44 °C Boil Point(°C) 77°C/21mmHg(lit.) Molecular Weight 113.180 g/mol XLogP3 2.700 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 3 Exact Mass 113.03 Da Monoisotopic Mass 113.03 Da Topological Polar Surface Area 44.500 Ų Heavy Atom Count 7 Formal Charge 0 Complexity 92.300 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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