ALPHA-(TRIFLUOROMETHYL)-GAMMA-VALEROLACTONE, MIXTURE OF CIS AND TRANS , CAS No.139547-12-9

CAS: 139547-12-9 Cat. No.: A167177 Molecular Weight: 168.12 EC Number: 630-789-2

Synonyms

139547-12-9|5-methyl-3-(trifluoromethyl)oxolan-2-one|5-Methyl-3-(trifluoromethyl)dihydrofuran-2(3H)-one|4-Hydroxy-2-trifluoromethylpentanoic acid lactone|gamma-methyl-alpha-(trifluoromethyl)-gamma-butyrolactone|SCHEMBL12934448|DTXSID70370080|QYTOOVCITOVYE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

139547-12-9 | 5-methyl-3-(trifluoromethyl)oxolan-2-one | 5-Methyl-3-(trifluoromethyl)dihydrofuran-2(3H)-one | 4-Hydroxy-2-trifluoromethylpentanoic acid lactone | gamma-methyl-alpha-(trifluoromethyl)-gamma-butyrolactone | SCHEMBL12934448 | DTXSID70370080 | QYTOOVCITOVYE

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1CC(C(=O)O1)C(F)(F)F
• IUPAC Name: 5-methyl-3-(trifluoromethyl)oxolan-2-one
• InChIKey: QYTOOVCITOVYEL-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3O2/c1-3-2-4(5(10)11-3)6(7,8)9/h3-4H,2H2,1H3
• Isomeric SMILES: CC1CC(C(=O)O1)C(F)(F)F
• Molecular Weight: 168.12
• Reaxy-Rn: 5426622
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5426622&ln=

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: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Aliphatic 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: 168.110 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 168.04 Da
• Monoisotopic Mass: 168.04 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• 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