1-(oxetan-3-yl)ethan-1-one - ≥97% , CAS No.1507872-90-3

CAS: 1507872-90-3 Cat. No.: E629475 Molecular Weight: 100.12 EC Number: 888-622-6 PubChem CID: 82593533

GRADE & PURITY ≥97%

Synonyms

1-(oxetan-3-yl)ethan-1-one | 1507872-90-3 | 1-(OXETAN-3-YL)ETHANONE | SCHEMBL17232781 | MFCD30072292 | SB22309 | AS-79521 | EN300-1600603 | A934921

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(oxetan-3-yl)ethan-1-one | 1507872-90-3 | 1-(OXETAN-3-YL)ETHANONE | SCHEMBL17232781 | MFCD30072292 | SB22309 | AS-79521 | EN300-1600603 | A934921

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C1COC1
• IUPAC Name: 1-(oxetan-3-yl)ethanone
• InChIKey: HQHMVIUGJYTFRA-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3
• Isomeric SMILES: CC(=O)C1COC1
• PubChem CID: 82593533
• Molecular Weight: 100.12

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: Ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: 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: 100.120 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• 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