(4-Acetamidocyclohexyl) nitrate - ≥95% , CAS No.137213-91-3

CAS: 137213-91-3 Cat. No.: A1311120 PubChem CID: 178390

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

ACTIVATOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1CCC(CC1)O[N+](=O)[O-]
• IUPAC Name: (4-acetamidocyclohexyl) nitrate
• InChIKey: ZGGZZKIXIOEJCM-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O4/c1-6(11)9-7-2-4-8(5-3-7)14-10(12)13/h7-8H,2-5H2,1H3,(H,9,11)
• Isomeric SMILES: CC(=O)NC1CCC(CC1)O[N+](=O)[O-]
• Alternate CAS: 137213-91-3
• PubChem CID: 178390

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic nitrates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic nitrates
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl nitrates
• Alternative Parents: Acetamides Secondary carboxylic acid amides Organic nitro compounds Organic nitric acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alkyl nitrate - Acetamide - Organic nitro compound - Secondary carboxylic acid amide - Organic nitric acid or derivatives - Carboxamide group - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
• 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

• Molecular Weight: 202.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.095 Da
• Monoisotopic Mass: 202.095 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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