Trimethylhexamethylene Diisocyanate (2,2,4- and 2,4,4- mixture) - ≥97% , CAS No.28679-16-5

CAS: 28679-16-5 Cat. No.: T115811 Molecular Weight: 210.27 EC Number: 249-151-6 PubChem CID: 3033881

GRADE & PURITY ≥97%

Synonyms

TMDI | FT-0696852 | SCHEMBL54554 | Trimethylhexamethylene diisocyanate [UN2328] [Poison] | trimethyl-1,6-diisocyanatohexane | Trimethylhexa-1,6-diyl diisocyanate | trimethyl-hexamethylene diisocyanate | 1,6-diisocyanato-5,6-dimethylheptane | 1,6-Diisocya

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

TMDI | FT-0696852 | SCHEMBL54554 | Trimethylhexamethylene diisocyanate [UN2328] [Poison] | trimethyl-1, 6-diisocyanatohexane | Trimethylhexa-1, 6-diyl diisocyanate | trimethyl-hexamethylene diisocyanate | 1, 6-diisocyanato-5, 6-dimethylheptane | 1, 6-Diisocya

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CCCCN=C=O)C(C)(C)N=C=O
• IUPAC Name: 1,6-diisocyanato-5,6-dimethylheptane
• InChIKey: VZXPHDGHQXLXJC-UHFFFAOYSA-N
• INCHI: 1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3
• Isomeric SMILES: CC(CCCCN=C=O)C(C)(C)N=C=O
• PubChem CID: 3033881
• UN Number: 2328
• Packing Group: III
• Molecular Weight: 210.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• 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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic 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

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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat & Moisture sensitive
• Refractive Index: 1.46
• Molecular Weight: 210.270 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 210.137 Da
• Monoisotopic Mass: 210.137 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 274.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Sun FuYao, Liu LongFei, Liu Tong, Wang XueBin, Qi Qi, Hang ZuSheng, Chen Kai, Xu JianHua, Fu JiaJun.  (2023)  Vascular smooth muscle-inspired architecture enables soft yet tough self-healing materials for durable capacitive strain-sensor.  Nature Communications,  14  (1): (1-12).  [PMID:36624140] [10.1038/s41467-023-35810-y]