D-Threitol - ≥99% , CAS No.2418-52-2

CAS: 2418-52-2 Cat. No.: S197225 Formula: HOCH₂[CH(OH)]₂CH₂OH Molecular Weight: 122.12 Beilstein Registry Number: 1719752 EC Number: 621-282-7

GRADE & PURITY ≥99%

Synonyms

DL-Threitol, 97% | 1,2,3,4-Butanetetrol, (R*,R*)- | 3VB | DTXSID801016717 | 082CB5C6-FE44-4BE0-BEE0-8575D840C94A | F85623 | UNII-6DN82XBT5M | (R*,R*)-1,2,3,4-Butanetetrol | Threitol, D- | (2R,3R)-1,2,3,4-Butanetetrol | D-Threitol, 99% | rel-(2R,3R)-butane

Storage

Room temperature

Shipped In

Normal

Overview

D-Threitol is a chiral tetrol used in the preparation of chiral bis-crown ethers. Also used in the synthesis of the threo-L-tetramine via a tetrasulfonate.

Specifications

Synonyms

DL-Threitol, 97% | 1,2,3,4-Butanetetrol, (R*,R*)- | 3VB | DTXSID801016717 | 082CB5C6-FE44-4BE0-BEE0-8575D840C94A | F85623 | UNII-6DN82XBT5M | (R*,R*)-1,2,3,4-Butanetetrol | Threitol, D- | (2R,3R)-1,2,3,4-Butanetetrol | D-Threitol, 99% | rel-(2R,3R)-butane

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Canonical Smiles

C(C(C(CO)O)O)O

IUPAC Name

(2R,3R)-butane-1,2,3,4-tetrol

InChIKey

UNXHWFMMPAWVPI-QWWZWVQMSA-N

INCHI

1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1

Isomeric SMILES

C([C@H]([C@@H](CO)O)O)O

Molecular Weight

122.12

Beilstein

1719752

Reaxy-Rn

1735878

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1735878&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar alcohols
• Alternative Parents: Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sugar alcohol - Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
• External Descriptors: threitol

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 water. Insoluble in ethyl ether, and benzene., Soluble in water. Insoluble in ethyl ether, and benzene.
• Molecular Weight: 122.120 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 122.058 Da
• Monoisotopic Mass: 122.058 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 48.000
• 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