tert-Butyl 12-amino-4,7,10-trioxadodecanoate - ≥98% , CAS No.252881-74-6

CAS: 252881-74-6 Cat. No.: T122160 Molecular Weight: 277.36 EC Number: 627-912-7

GRADE & PURITY ≥98%

Synonyms

Amino- PEG3-t-butyl ester | tert-Butyl 12-amino-4,7,10-trioxadodecanoate, technical, >=80% (T) | 12-Amino-4,7,10-trioxadodecanoic acid tert-butyl ester | A903087 | AKOS027320427 | tert-butyl 3-(2-(2-(2-aminoethoxyl)ethoxy)ethoxy)propanoate | TERT-BUTYL 3-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Intermediate in the synthesis of a spacer for combinatorial chemistry

Specifications

Synonyms

Amino- PEG3-t-butyl ester | tert-Butyl 12-amino-4, 7, 10-trioxadodecanoate, technical, >=80% (T) | 12-Amino-4, 7, 10-trioxadodecanoic acid tert-butyl ester | A903087 | AKOS027320427 | tert-butyl 3-(2-(2-(2-aminoethoxyl)ethoxy)ethoxy)propanoate | TERT-BUTYL 3-

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CCOCCOCCOCCN
• IUPAC Name: tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate
• InChIKey: CWFSAZJIJBTKRC-UHFFFAOYSA-N
• INCHI: 1S/C13H27NO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11,14H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCN
• WGK Germany: 3
• Molecular Weight: 277.36
• Reaxy-Rn: 14611023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14611023&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Amino acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino acid or derivatives - Carboxylic acid ester - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

• Sensitivity: air sensitive
• Molecular Weight: 277.360 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 277.189 Da
• Monoisotopic Mass: 277.189 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 228.000
• 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