Tert-butyl 2-nitropropanoate , CAS No.18598-92-0

CAS: 18598-92-0 Cat. No.: T1237256 PubChem CID: 11137636

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CC(C(=O)OC(C)(C)C)[N+](=O)[O-]

IUPAC Name

tert-butyl 2-nitropropanoate

InChIKey

YXBVZYFNRWKEBD-UHFFFAOYSA-N

INCHI

1S/C7H13NO4/c1-5(8(10)11)6(9)12-7(2,3)4/h5H,1-4H3

Isomères SMILES

CC(C(=O)OC(C)(C)C)[N+](=O)[O-]

CAS alternatif

18598-92-0

PubChem CID

11137636

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Carboxylic acid 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: Alpha-amino acid ester - Alanine or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• 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: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

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 18598-92-0. InChIKey YXBVZYFNRWKEBD-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.