3-(tert-Butoxycarbonylamino)-1-propanol - ≥96% , CAS No.58885-58-8

CAS: 58885-58-8 Cat. No.: T162674 Molecular Weight: 175.23 Beilstein Registry Number: 1860810 EC Number: 815-020-2 PubChem CID: 3838134

GRADE & PURITY ≥96%

Synonyms

A-Ala-ol | XDJCYKMWJCYQJM-UHFFFAOYSA-N | Boc-I(2)-Ala-ol | 3-tert-butoxycarbonylamino-1-propanol | t-butyl n-(3-hydroxypropyl)-carbamate | t-butyl-N-(3-hydroxypropyl)-carbamate | 3-(tert-butoxycarbonylamino)propanol | 3-(tert-butoxycarbonylamino)-propanol

Storage

Room temperature

Shipped In

Normal

Overview

Amine protected, difunctional reagent employed in the synthesis of phosphatidyl ethanolamines and ornithine.

Specifications

Synonyms

A-Ala-ol | XDJCYKMWJCYQJM-UHFFFAOYSA-N | Boc-I(2)-Ala-ol | 3-tert-butoxycarbonylamino-1-propanol | t-butyl n-(3-hydroxypropyl)-carbamate | t-butyl-N-(3-hydroxypropyl)-carbamate | 3-(tert-butoxycarbonylamino)propanol | 3-(tert-butoxycarbonylamino)-propanol

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194596
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194596
• Canonical Smiles: CC(C)(C)OC(=O)NCCCO
• IUPAC Name: tert-butyl N-(3-hydroxypropyl)carbamate
• InChIKey: XDJCYKMWJCYQJM-UHFFFAOYSA-N
• INCHI: 1S/C8H17NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h10H,4-6H2,1-3H3,(H,9,11)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCO
• WGK Germany: 3
• PubChem CID: 3838134
• Molecular Weight: 175.23
• Beilstein: 1860810
• Reaxy-Rn: 1860807

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 Carbamic acids and derivatives
            • Level7 Carbamate esters

• 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 - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic 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

Chemical and Physical Properties

• Refractive Index: 1.45
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109 °C
• Molecular Weight: 175.230 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 175.121 Da
• Monoisotopic Mass: 175.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 140.000
• 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