≥98%(mixture) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCCCCCC1C(CCC(C1CCCCCCCCCN=C=O)CCCCCCCCCN=C=O)CCCCC |
|---|---|
| InChIKey | AMUBKBXGFDIMDJ-UHFFFAOYSA-N |
| INCHI | 1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3 |
| Isomeric SMILES | CCCCCCCC1C(CCC(C1CCCCCCCCCN=C=O)CCCCCCCCCN=C=O)CCCCC |
| Molecular Weight | 586.97 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Isocyanates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isocyanates |
| Alternative Parents | Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O. |
| External Descriptors | Not available |
| Flash Point(°C) | 258.3 °C |
|---|---|
| Boil Point(°C) | 642.6°C at 760 mmHg |
| Molecular Weight | 587.000 g/mol |
| XLogP3 | 18.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 30 |
| Exact Mass | 586.544 Da |
| Monoisotopic Mass | 586.544 Da |
| Topological Polar Surface Area | 58.900 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 683.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
