4-Boc-cyclohexanone - ≥97% , CAS No.38446-95-6

CAS: 38446-95-6 Cat. No.: T633764 Summenformel: C₁₁H₁₈O₃ Molekulargewicht: 198.26 EG-Nummer: 879-392-8 PubChem CID: 14940589

GRADE & PURITY ≥97%

Synonyms

HYNBSBAWGATECV-UHFFFAOYSA-N | AKOS006284964 | tert-butyl-4-oxocyclohexanecarboxylate | FT-0645239 | TERT-BUTYL 4-OXOCYCLOHEXANECARBOXYLATE | Cyclohexanecarboxylic acid, 4-oxo-, 1,1-dimethylethyl ester | SCHEMBL1700349 | DTXSID20565782 | tert-butyl 4-oxocy

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

HYNBSBAWGATECV-UHFFFAOYSA-N | AKOS006284964 | tert-butyl-4-oxocyclohexanecarboxylate | FT-0645239 | TERT-BUTYL 4-OXOCYCLOHEXANECARBOXYLATE | Cyclohexanecarboxylic acid, 4-oxo-, 1,1-dimethylethyl ester | SCHEMBL1700349 | DTXSID20565782 | tert-butyl 4-oxocy

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C)OC(=O)C1CCC(=O)CC1
• IUPAC Name: tert-butyl 4-oxocyclohexane-1-carboxylate
• InChIKey: HYNBSBAWGATECV-UHFFFAOYSA-N
• INCHI: 1S/C11H18O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h8H,4-7H2,1-3H3
• Isomere SMILES: CC(C)(C)OC(=O)C1CCC(=O)CC1
• Alternative CAS-Nummer: 38446-95-6
• PubChem CID: 14940589
• Molekulargewicht: 198.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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: 198.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.126 Da
• Monoisotopic Mass: 198.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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