(3-Methyl-4,5-dihydro-1,2-oxazol-5-yl)methanol - ≥95% , CAS No.77790-73-9

CAS: 77790-73-9 Cat. No.: M1332341 EC Number: 103-641-5 PubChem CID: 12701348

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NOC(C1)CO
• IUPAC Name: (3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanol
• InChIKey: IULDMOIFJXPJQE-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO2/c1-4-2-5(3-7)8-6-4/h5,7H,2-3H2,1H3
• Isomeric SMILES: CC1=NOC(C1)CO
• PubChem CID: 12701348

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Isoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Isoxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolines
• Alternative Parents: Oxime ethers Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Isoxazoline - Oxime ether - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolines. These are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.
• 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: 115.130 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 115.063 Da
• Monoisotopic Mass: 115.063 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 111.000
• 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