γ-Phenyl-α-(trifluoromethyl)-γ-butyrolactone,mixture of cis and trans - ≥97%

Cat. No.: P168935

GRADE & PURITY ≥97%

Synonyms

gamma-phenyl-alpha-(trifluoromethyl)-gamma-butyrolactone | 4-Hydroxy-4-phenyl-2-trifluoromethylbutyricacid lactone | 5-phenyl-3-(trifluoromethyl)dihydrofuran-2(3H)-one | A912952 | DTXSID30370081 | SCHEMBL5634364 | 4-Hydroxy-4-phenyl-2-trifluoromethylbutyr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

gamma-phenyl-alpha-(trifluoromethyl)-gamma-butyrolactone | 4-Hydroxy-4-phenyl-2-trifluoromethylbutyricacid lactone | 5-phenyl-3-(trifluoromethyl)dihydrofuran-2(3H)-one | A912952 | DTXSID30370081 | SCHEMBL5634364 | 4-Hydroxy-4-phenyl-2-trifluoromethylbutyr

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C(=O)OC1C2=CC=CC=C2)C(F)(F)F
• IUPAC Name: 5-phenyl-3-(trifluoromethyl)oxolan-2-one
• InChIKey: VMFJOFAAYDXZBX-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3O2/c12-11(13,14)8-6-9(16-10(8)15)7-4-2-1-3-5-7/h1-5,8-9H,6H2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Benzene and substituted derivatives Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Benzenoid - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 230.180 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 230.055 Da
• Monoisotopic Mass: 230.055 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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