4-Oxahomoadamantan-5-one , CAS No.21898-84-0

CAS: 21898-84-0 Cat. No.: O1068619 Summenformel: C₁₀H₁₄O₂ Molekulargewicht: 166.22 PubChem CID: 556727

GRADE & PURITY ≥95%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Protected from light,Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Product Line

O1068619-50mg

Namen und Kennungen

Kanonisches Lächeln

C1C2CC3CC1CC(C2)OC3=O

IUPAC Name

4-oxatricyclo[4.3.1.13,8]undecan-5-one

InChIKey

ZSCDRSWJZRRPGN-UHFFFAOYSA-N

INCHI

1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2

Isomere SMILES

C1C2CC3CC1CC(C2)OC3=O

PubChem CID

556727

Molekulargewicht

166.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Lactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Lactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lactones
• Alternative Parents: Oxepanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Caprolactone - Oxepane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
• External Descriptors: a small molecule

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: 166.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1