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1,3-Dimethylcyclohexane (cis- and trans- mixture) - >97.0%(GC), high purity , CAS No.591-21-9

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1,3-Dimethylcyclohexane (cis- and trans- mixture) - >97.0%(GC), high purity , CAS No.591-21-9

2 Citations

COA

Grade & Purity:

≥97%(GC)

Cas Number: 591-21-9
Molecular Weight: 112.22
MDL number: MFCD00064173
PubChem CID: 11564
PubChem SID: 488181380

In stock

Item Number

D155810

Grouped product items
SKU	Size	Availability	Price
D155810-5ml	5ml	10	$12.90
D155810-25ml	25ml	1	$49.90
D155810-100ml	100ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$179.90
D155810-500ml	500ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$806.90

View related series

alkane (162) Non heterocyclic block (8163)

Basic Description

Synonyms	1,3-Dimethyl cyclohexane \| InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H \| SGVUHPSBDNVHKL-UHFFFAOYSA-N \| GXC28JSY8G \| AKOS015913315 \| m-Dimethylcyclohexane \| cis,trans-1,3-Dimethylcyclohexane \| DTXSID10858731 \| 1,3-Dimethylcyclohexane, mixture of cis
Specifications & Purity	≥97%(GC)
Shipped In	Normal
Product Description	cis-1,3-Dimethylcyclohexane undergoes ring opening reaction via dicarbene mechanism in the presence of iridium catalyst supported on SiO2. 1,3-Dimethylcyclohexane was used to study ring opening reaction of 1,3-dimethylcyclohexane over Iridium catalysts modified by the addition of K and Ni.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Saturated hydrocarbons
Subclass	Cycloalkanes
Intermediate Tree Nodes	Not available
Direct Parent	Cycloalkanes
Alternative Parents	Not available
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cycloalkane - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488181380
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488181380
IUPAC Name	1,3-dimethylcyclohexane
INCHI	InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
InChIKey	SGVUHPSBDNVHKL-UHFFFAOYSA-N
Smiles	CC1CCCC(C1)C
Isomeric SMILES	CC1CCCC(C1)C
WGK Germany	3
Molecular Weight	112.22
Reaxy-Rn	1900339
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1900339&ln=

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.

3 results found

Lot Number	Certificate Type	Date	Item
C1914005	Certificate of Analysis	Jan 05, 2023	D155810
H2330020	Certificate of Analysis	Dec 16, 2021	D155810
D2307294	Certificate of Analysis	Dec 16, 2021	D155810

Chemical and Physical Properties

Refractive Index	n20/D 1.426 (lit.)
Flash Point(°F)	48.2 °F
Flash Point(°C)	9 °C
Molecular Weight	112.210 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	112.125 Da
Monoisotopic Mass	112.125 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	58.400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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

How to Cite Aladdin Scientific Products?

1. Zehao Han, Lun Pan, Kang Xue, Jisheng Xu, Qing Liu, Ying Xu, Zhouyang Shen, Xiangwen Zhang, Ji-Jun Zou. (2024) Relationship between molecular structure and dehydrogenation performance of cycloalkanes. FUEL, 355 (129471).
2. Wenna Liu, Wanglu Jia, Qiang Wang, Jian Chen, Jinbu Li, Ping’an Peng. (2024) Influencing factors of hydrogen isotopic fractionation of light hydrocarbons during evaporation and implications. ORGANIC GEOCHEMISTRY, 198 (104894).

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