1,1-Dimethylethyl 4-(methylamino)butanoate - ≥95% , CAS No.138007-25-7

CAS: 138007-25-7 Cat. No.: D1360185 Molecular Weight: 173.25 EC Number: 854-516-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CCCNC
• IUPAC Name: tert-butyl 4-(methylamino)butanoate
• InChIKey: ZXCSNMBUGDAUGE-UHFFFAOYSA-N
• INCHI: 1S/C9H19NO2/c1-9(2,3)12-8(11)6-5-7-10-4/h10H,5-7H2,1-4H3
• Molecular Weight: 173.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma amino acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon 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: 173.250 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 173.142 Da
• Monoisotopic Mass: 173.142 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 138.000
• 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

References

1. Tianyang You, Zhijia Wang, Shiyuan Yang, Jitao Wang, Yuan Ding, Lufei Zheng, Xiude Hua.  (2025)  Optimized Electrofusion for Efficient Generation of Monoclonal Antibodies against Chlorpyrifos and Its Application in Lateral Flow Immunoassay.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41088520] [10.1021/acs.jafc.5c09697]