2-(1,3-Dioxolan-2-yl)acetaldehyde - ≥96% , CAS No.90711-96-9

CAS: 90711-96-9 Cat. No.: D1344444 Summenformel: C₅H₈O₃ Molekulargewicht: 116.11 PubChem CID: 14359030

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: C1COC(O1)CC=O
• IUPAC Name: 2-(1,3-dioxolan-2-yl)acetaldehyde
• InChIKey: ZOTGJAVQDFWABL-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c6-2-1-5-7-3-4-8-5/h2,5H,1,3-4H2
• Isomere SMILES: C1COC(O1)CC=O
• PubChem CID: 14359030
• Molekulargewicht: 116.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Alpha-hydrogen aldehydes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 116.110 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 75.700
• 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