tert-Butyl 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl -1,3-dioxan-4-yl]acetate - ≥98% , CAS No.125995-13-3

CAS: 125995-13-3 Cat. No.: T162353 Molecular Weight: 273.37 EC Number: 603-112-3 PubChem CID: 2734288

GRADE & PURITY ≥98%

Synonyms

tert-butyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate | (4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate | DS-10700 | 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- | 1,3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-butyl [(4R, 6R)-6-(2-aminoethyl)-2, 2-dimethyl-1, 3-dioxan-4-yl]acetate | (4R, 6R)-t-Butyl-6-(2-aminoethyl)-2, 2-dimethyl-1, 3-dioxane-4-acetate | DS-10700 | 1, 3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2, 2-dimethyl-, 1, 1-dimethylethyl ester, (4R, 6R)- | 1, 3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192525
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192525
• Canonical Smiles: CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN)C
• IUPAC Name: tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• InChIKey: HWSHVKNLMBMKSR-GHMZBOCLSA-N
• INCHI: 1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1
• Isomeric SMILES: CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CCN)C
• PubChem CID: 2734288
• Molecular Weight: 273.37
• Reaxy-Rn: 5340002

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxanes Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Meta-dioxane - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Solubility: Soluble in chloroform
• Refractive Index: 1.45
• Specific Rotation[α]: [α]D： 15° (C=1,CHCl3)
• Flash Point(°C): 97℃
• Molecular Weight: 273.370 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 273.194 Da
• Monoisotopic Mass: 273.194 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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