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5-Ketohexanenitrile - 98%, high purity , CAS No.10412-98-3

COA

Grade & Purity:

≥98%

Cas Number: 10412-98-3
Molecular Weight: 111.14
MDL number: MFCD00010671
PubChem CID: 82611
PubChem SID: 504755619

In stock

Item Number

K157732

Grouped product items
SKU	Size	Availability	Price
K157732-1ml	1ml	3	$25.90
K157732-5ml	5ml	2	$98.90
K157732-25ml	25ml	1	$381.90

View related series

Carbonyl compound (2335) Nitrogenous compounds (2445)

Basic Description

Synonyms	5-Ketohexanenitrile \| AKOS006221641 \| MFCD00010671 \| methyl 3-cyanopropyl ketone \| AI3-26936 \| EINECS 233-884-3 \| 5-Oxohexanenitrile \| 5-oxo-hexanenitrile \| D91224 \| UNII-DD734N7VC5 \| K0029 \| 4-Acetylbutyronitrile \| InChI=1/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Ketones
Alternative Parents	Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
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

Pubchem Sid	504755619
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755619
IUPAC Name	5-oxohexanenitrile
INCHI	InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3
InChIKey	AEVMBQIIZGKQRB-UHFFFAOYSA-N
Smiles	CC(=O)CCCC#N
Isomeric SMILES	CC(=O)CCCC#N
Molecular Weight	111.14
Reaxy-Rn	1743247
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743247&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.

6 results found

Lot Number	Certificate Type	Date	Item
K2306549	Certificate of Analysis	Oct 14, 2023	K157732
K2306509	Certificate of Analysis	Oct 14, 2023	K157732
K2306572	Certificate of Analysis	Oct 14, 2023	K157732
K2306508	Certificate of Analysis	Oct 14, 2023	K157732
K2306506	Certificate of Analysis	Oct 14, 2023	K157732
K2306558	Certificate of Analysis	Oct 14, 2023	K157732

Chemical and Physical Properties

Refractive Index	1.43
Flash Point(°F)	108°C(lit.)
Flash Point(°C)	108°C(lit.)
Boil Point(°C)	88°C/8.3mmHg
Molecular Weight	111.140 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	111.068 Da
Monoisotopic Mass	111.068 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	120.000
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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