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1-methyl-4-oxocyclohexane-1-carbonitrile - 97%, high purity , CAS No.121955-82-6

COA

Grade & Purity:

≥97%

Cas Number: 121955-82-6
Molecular Weight: 137.182
PubChem CID: 14227393

In stock

Item Number

M172674

Grouped product items
SKU	Size	Availability	Price
M172674-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$110.90
M172674-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$229.90
M172674-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$382.90
M172674-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$637.90

Basic Description

Synonyms	121955-82-6 \| 1-methyl-4-oxocyclohexane-1-carbonitrile \| 1-Methyl-4-oxocyclohexanecarbonitrile \| 1-Methyl-4-oxo-cyclohexanecarbonitrile \| Cyclohexanecarbonitrile, 1-methyl-4-oxo- \| MFCD17013932 \| 4-methyl-4-cyanocyclohexanone \| SCHEMBL2106510 \| DDSBNJVJUCCGNO-UHFFFAOYSA-
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Cyclic ketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones
Direct Parent	Cyclic ketones
Alternative Parents	Nitriles Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclic ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
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-methyl-4-oxocyclohexane-1-carbonitrile
INCHI	InChI=1S/C8H11NO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H2,1H3
InChIKey	DDSBNJVJUCCGNO-UHFFFAOYSA-N
Smiles	CC1(CCC(=O)CC1)C#N
Isomeric SMILES	CC1(CCC(=O)CC1)C#N
Molecular Weight	137.182
Reaxy-Rn	3537592
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3537592&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	137.180 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	137.084 Da
Monoisotopic Mass	137.084 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	189.000
Isotope Atom Count	0
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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