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

1 Citations

COA

Grade & Purity:

≥97%

Cas Number: 28679-16-5
Molecular Weight: 210.27
MDL number: MFCD00040422
PubChem CID: 3033881

In stock

Item Number

T115811

Grouped product items
SKU	Size	Availability	Price
T115811-5ml	5ml	3	$9.90
T115811-25ml	25ml	3	$30.90
T115811-100ml	100ml	3	$83.90
T115811-500ml	500ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$242.90

View related series

Isocyanates (16) Polymer / polymer reagent (675)

Basic Description

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 Temp	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.

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
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

Names and Identifiers

IUPAC Name	1,6-diisocyanato-5,6-dimethylheptane
INCHI	InChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3
InChIKey	VZXPHDGHQXLXJC-UHFFFAOYSA-N
Smiles	CC(CCCCN=C=O)C(C)(C)N=C=O
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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
K1914040	Certificate of Analysis	Sep 05, 2023	T115811
B23171223	Certificate of Analysis	Feb 21, 2023	T115811
B2318041	Certificate of Analysis	Feb 21, 2023	T115811
B23171197	Certificate of Analysis	Feb 21, 2023	T115811
E2526239	Certificate of Analysis	Feb 21, 2023	T115811
B23171224	Certificate of Analysis	Feb 21, 2023	T115811

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 Å²
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

Citations of This Product

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