N-FORMYLHEXAMETHYLENEIMINE - ≥95% , CAS No.25114-81-2

CAS: 25114-81-2 Cat. No.: N695062 Molecular Weight: 127.18 EC Number: 246-630-1 PubChem CID: 91280

GRADE & PURITY ≥95%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528770091
• Canonical Smiles: C1CCCN(CC1)C=O
• IUPAC Name: azepane-1-carbaldehyde
• InChIKey: AIPVTTKYSPOWFO-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2
• Isomeric SMILES: C1CCCN(CC1)C=O
• Alternate CAS: 25114-81-2
• PubChem CID: 91280
• NSC Number: 89712
• Molecular Weight: 127.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 127.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 127.1 Da
• Monoisotopic Mass: 127.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.900
• 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