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· · COA & SDS available for every product · Same-day shipping on in-stock items Isobutyl Isothiocyanate - ≥97%(GC) , CAS No.591-82-2
Synonyms
Isothiocyanic acid, isobutyl ester | I0186 | MFCD00022062 | BRN 1740371 | Q27273617 | 2-METHYL-1-PROPYL ISOTHIOCYANATE | NSDDRJXKROCWRZ-UHFFFAOYSA- | BDBM50104736 | EN300-18640 | ISOBUTYL ISOTHIOCYANATE [FHFI] | Propane, 1-isothiocyanato-2-methyl- | SCHEM
Storage
Room temperature,Argon charged,Cool
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Why this grade ≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature,Argon charged,Cool 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
Isothiocyanic acid, isobutyl ester | I0186 | MFCD00022062 | BRN 1740371 | Q27273617 | 2-METHYL-1-PROPYL ISOTHIOCYANATE | NSDDRJXKROCWRZ-UHFFFAOYSA- | BDBM50104736 | EN300-18640 | ISOBUTYL ISOTHIOCYANATE [FHFI] | Propane, 1-isothiocyanato-2-methyl- | SCHEM
Specifications & Purity
≥97%(GC)
Storage
Room temperature, Argon charged, Cool
Names and Identifiers Canonical Smiles CC(C)CN=C=S IUPAC Name 1-isothiocyanato-2-methylpropane InChIKey NSDDRJXKROCWRZ-UHFFFAOYSA-N INCHI 1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 Isomeric SMILES CC(C)CN=C=S RTECS NX8780100 UN Number 1992 Packing Group III Molecular Weight 115.19 Beilstein 1740371 Reaxy-Rn 1740371 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740371&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 1.49 Flash Point(°F) 75°F Flash Point(°C) 24℃ Boil Point(°C) 164°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 82.100 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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