6-Nitrohexanoic acid methyl ester , CAS No.13154-40-0

CAS: 13154-40-0 Cat. No.: N952163 Formule: C₇H₁₃NO₄ Poids moléculaire: 175.180

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

COC(=O)CCCCC[N+](=O)[O-]

IUPAC Name

methyl 6-nitrohexanoate

InChIKey

ZCGHLLAHRBMQLF-UHFFFAOYSA-N

INCHI

1S/C7H13NO4/c1-12-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3

Poids moléculaire

175.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 175.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 175.084 Da
• Monoisotopic Mass: 175.084 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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