4-hydroxy-4-(trifluoromethyl)cyclohexanone - ≥97% , CAS No.120929-90-0

CAS: 120929-90-0 Cat. No.: H627377 Formule: C₇H₉O₂F₃ Poids moléculaire: 182.14 Numéro CE: 866-144-9 PubChem CID: 20035142

GRADE & PURITY ≥97%

Synonyms

EN300-79129 | AKOS013584429 | PB39887 | SY186431 | SCHEMBL1372643 | Z1209979802 | 4-hydroxy-4-(trifluoromethyl)cyclohexanone | AS-78991 | 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one | 4-Hydroxy-4-trifluoromethylcyclohexanone | D79027 | MFCD18917407 | 4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

EN300-79129 | AKOS013584429 | PB39887 | SY186431 | SCHEMBL1372643 | Z1209979802 | 4-hydroxy-4-(trifluoromethyl)cyclohexanone | AS-78991 | 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one | 4-Hydroxy-4-trifluoromethylcyclohexanone | D79027 | MFCD18917407 | 4-

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1CC(CCC1=O)(C(F)(F)F)O
• IUPAC Name: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
• InChIKey: WQEVHVUXWMPHQO-UHFFFAOYSA-N
• INCHI: 1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h12H,1-4H2
• Isomères SMILES: C1CC(CCC1=O)(C(F)(F)F)O
• CAS alternatif: 120929-90-0
• PubChem CID: 20035142
• Poids moléculaire: 182.14

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: Cyclic ketones Cyclic alcohols and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 182.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 182.055 Da
• Monoisotopic Mass: 182.055 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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