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2,2,4-Trimethylpentane-d₁₈ - 98 atom% D, high purity , CAS No.51685-57-5

COA

Grade & Purity:

≥98 atom% D

Cas Number: 51685-57-5
Molecular Weight: 132.34
MDL number: MFCD00142748
PubChem CID: 16212984

In stock

Item Number

T472022

Grouped product items
SKU	Size	Availability	Price	Qty
T472022-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,401.90

Basic Description

Synonyms	2,2,4-Trimethylpentane-d18 \| 1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane \| 2,2,4-Trimethylpentane-d18, 98 atom % D \| perdeutero isooctane \| DTXSID50583757 \| D98024 \| AKOS015912756 \| 2,2,4-Tris[(~2~H_3_)methyl](~2~H_9_)pentane
Specifications & Purity	≥98 atom% D

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Hydrocarbons
  - Class Saturated hydrocarbons
    - Subclass Alkanes

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Saturated hydrocarbons
Subclass	Alkanes
Intermediate Tree Nodes	Not available
Direct Parent	Branched alkanes
Alternative Parents	Not available
Molecular Framework	Aliphatic acyclic compounds
Substituents	Branched alkane - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
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	1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane
INCHI	InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3/i1D3,2D3,3D3,4D3,5D3,6D2,7D
InChIKey	NHTMVDHEPJAVLT-FKVAJJEHSA-N
Smiles	CC(C)CC(C)(C)C
Isomeric SMILES	[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
UN Number	1262
Molecular Weight	132.34
Reaxy-Rn	1696876
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Refractive Index	n20/D 1.387 (lit.)
Flash Point(°F)	10.4 °F
Flash Point(°C)	-12.00 °C
Boil Point(°C)	98-99℃ (lit.)
Melt Point(°C)	-107℃ (lit.)
Molecular Weight	132.340 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	132.254 Da
Monoisotopic Mass	132.254 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	54.900
Isotope Atom Count	18
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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