Trimethylene Oxide - ≥98%(GC) , CAS No.503-30-0

CAS: 503-30-0 Cat. No.: T162173 Molecular Weight: 58.08 Beilstein Registry Number: 102382 EC Number: 207-964-3 PubChem CID: 10423

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-128688 | MFCD00005167 | Oxetane | PROPYLENE OXIDE, 1,3- | Oxetan | Q-201891 | FT-0658954 | Q418107 | Trimethylene oxide, purum, >=97.0% (GC) | alpha,gamma-Propane oxide | Propane, 1,3-epoxy- | BB 0261512 | NSC 30086 | 1,3-EPOXYPROPANE [HSDB] | CCRIS

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Trimethylene oxide useful for the synthesis of 3-substituted propanols by reaction with Grignards or organolithiums in the presence of CuBr. Trimethylene oxide is a strained cyclic ether which can be used to replace carbonyl / gem-dimethyl groups during molecular modelling of bioactive molecules. It can be incorporated in various bioactive molecule and drug substances for its improved physicochemical properties, via novel C-H activation methods. Trimethylene oxide can also be used in the synthesis of poly(trimethylene oxide) and related polymer electrolytes.

Specifications

Synonyms

EN300-128688 | MFCD00005167 | Oxetane | PROPYLENE OXIDE, 1, 3- | Oxetan | Q-201891 | FT-0658954 | Q418107 | Trimethylene oxide, purum, >=97.0% (GC) | alpha, gamma-Propane oxide | Propane, 1, 3-epoxy- | BB 0261512 | NSC 30086 | 1, 3-EPOXYPROPANE [HSDB] | CCRIS

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1COC1
• IUPAC Name: oxetane
• InChIKey: AHHWIHXENZJRFG-UHFFFAOYSA-N
• INCHI: 1S/C3H6O/c1-2-4-3-1/h1-3H2
• Isomeric SMILES: C1COC1
• WGK Germany: 1
• RTECS: RQ6825000
• PubChem CID: 10423
• UN Number: 1280
• Packing Group: I
• Molecular Weight: 58.08
• Beilstein: 102382
• Reaxy-Rn: 102382

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
• External Descriptors: saturated organic heteromonocyclic parent - oxetanes

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air、Moisture、heat sensitive
• Refractive Index: 1.393
• Flash Point(°F): -18°F
• Flash Point(°C): -28°C
• Boil Point(°C): 49-50℃
• Melt Point(°C): -97℃
• Molecular Weight: 58.080 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 58.0419 Da
• Monoisotopic Mass: 58.0419 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 17.200
• 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