1-(3-Hydroxy-1-adamantyl)ethanone - ≥95% , CAS No.39917-38-9

CAS: 39917-38-9 Cat. No.: H1069773 Formula: C₁₂H₁₈O₂ Peso molecolare: 194.27 PubChem CID: 591896

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC(=O)C12CC3CC(C1)CC(C3)(C2)O

IUPAC Name

1-(3-hydroxy-1-adamantyl)ethanone

InChIKey

ISGGLYJERYAKTR-UHFFFAOYSA-N

INCHI

1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3

Isomeri SMILES

CC(=O)C12CC3CC(C1)CC(C3)(C2)O

PubChem CID

591896

Peso molecolare

194.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 194.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.131 Da
• Monoisotopic Mass: 194.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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