5-Ketohexanenitrile - ≥98% , CAS No.10412-98-3

CAS: 10412-98-3 Cat. No.: K157732 Formula: C₆H₉NO Molecular Weight: 111.14 EC Number: 233-884-3

GRADE & PURITY ≥98%

Synonyms

5-Ketohexanenitrile|methyl 3-cyanopropyl ketone|5-Oxohexanenitrile|5-oxo-hexanenitrile|4-Acetylbutyronitrile|5-oxocapronitrile|.GAMMA.-ACETOBUTYRONITRILE|5-Oxohexanonitrile|Hexanenitrile, 5-oxo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Ketohexanenitrile | methyl 3-cyanopropyl ketone | 5-Oxohexanenitrile | 5-oxo-hexanenitrile | 4-Acetylbutyronitrile | 5-oxocapronitrile | .GAMMA.-ACETOBUTYRONITRILE | 5-Oxohexanonitrile | Hexanenitrile, 5-oxo-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504755619

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755619

Canonical Smiles

CC(=O)CCCC#N

IUPAC Name

5-oxohexanenitrile

InChIKey

AEVMBQIIZGKQRB-UHFFFAOYSA-N

INCHI

1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3

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=

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

Data sources

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

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 Ų
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 10412-98-3, the molecular formula is C6H9NO, and the molecular weight is 111.14 g/mol. InChIKey AEVMBQIIZGKQRB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.