(±)-3-tert-Butoxy-1,2-propanediol - ≥97%(GC) , CAS No.74338-98-0

CAS: 74338-98-0 Cat. No.: T464511 Molecular Weight: 148.2 PubChem CID: 5228468

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00077673 | (+/-)-Glycerol 1-tert-butyl ether | SCHEMBL116799 | 3-[(2-methylpropan-2-yl)oxy]propane-1,2-diol | (+/-)-3-tert-Butoxy-1,2-propanediol | 3-tert-butoxy-1,2-propane diol | DTXSID60411618 | FT-0765284 | 3-tert-butoxy-1,2-propanediol | EN300-18

Storage

Room temperature

Overview

Description

(±)-3-tert-Butoxy-1,2-propanediol may be used in chemical synthesis studies.

Specifications

Synonyms

MFCD00077673 | (+/-)-Glycerol 1-tert-butyl ether | SCHEMBL116799 | 3-[(2-methylpropan-2-yl)oxy]propane-1, 2-diol | (+/-)-3-tert-Butoxy-1, 2-propanediol | 3-tert-butoxy-1, 2-propane diol | DTXSID60411618 | FT-0765284 | 3-tert-butoxy-1, 2-propanediol | EN300-18

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)OCC(CO)O
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxy]propane-1,2-diol
• InChIKey: JPWDLYMEUNBLIR-UHFFFAOYSA-N
• INCHI: 1S/C7H16O3/c1-7(2,3)10-5-6(9)4-8/h6,8-9H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OCC(CO)O
• PubChem CID: 5228468
• Molecular Weight: 148.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Glycerol ethers

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Glycerol ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Glycerol ethers
• Alternative Parents: Secondary alcohols 1,2-diols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as glycerol ethers. These are lipids containing an ether derivative of glycerol.
• 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: 148.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 148.11 Da
• Monoisotopic Mass: 148.11 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 85.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1