4,4,4-Trifluoro-1-phenyl-1,3-butanedione(BTA) - ≥98% , CAS No.326-06-7

CAS: 326-06-7 Cat. No.: T121509 Molecular Weight: 216.16 Beilstein Registry Number: 1875083 EC Number: 206-307-8 PubChem CID: 67589

GRADE & PURITY ≥98%

Synonyms

1, 4,4,4-trifluoro-1-phenyl- | 1,1,1-Trifluoro-4-phenyl-2,4-butanedione | 4,4,4-Trifluoro-1-phenyl-butane-1,3-dione | 4,4,4-Trifluoro-1-phenylbutane-1,3-dione | EN300-17299 | 1-Benzoyl-3,3-trifluoro-2-propanone | SR-01000389031-1 | J-018802 | 4-Phenyl-1,1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4, 4, 4-trifluoro-1-phenyl- | 1, 1, 1-Trifluoro-4-phenyl-2, 4-butanedione | 4, 4, 4-Trifluoro-1-phenyl-butane-1, 3-dione | 4, 4, 4-Trifluoro-1-phenylbutane-1, 3-dione | EN300-17299 | 1-Benzoyl-3, 3-trifluoro-2-propanone | SR-01000389031-1 | J-018802 | 4-Phenyl-1, 1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183955
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183955
• Canonical Smiles: C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
• IUPAC Name: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
• InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 67589
• Molecular Weight: 216.16
• Beilstein: 1875083
• Reaxy-Rn: 1875083

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Beta-diketones Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - 1,3-diketone - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Alpha-haloketone - Organofluoride - Organohalogen compound - Organic oxide - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Associated Targets(Human)

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

blaZ Beta-lactamase (285 Activities)

Discover Target: blaZ

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 210.2 °F
• Flash Point(°C): 98℃(208°F)
• Boil Point(°C): 224°C
• Melt Point(°C): 37-40°C
• Molecular Weight: 216.160 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 216.04 Da
• Monoisotopic Mass: 216.04 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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

References

1. Licheng Zhang, Lijuan Li, Hongming Rui, Dong Shi, Xiaowu Peng, Lianmin Ji, Xuexue Song.  (2020)  Lithium recovery from effluent of spent lithium battery recycling process using solvent extraction.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:32516726] [10.1016/j.jhazmat.2020.122840]

2. Yan Zhao, Bing Yan.  (2013)  Eu3+, Tb3+/β-diketonate functionalized mesoporous SBA-15/GaN composites: Multi-component chemical bonding assembly, characterization, and luminescence.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:23374434] [10.1016/j.jcis.2012.12.065]

3. Li Qiu-Ping, Yan Bing.  (2014)  Luminescent nanoparticles prepared by encapsulating lanthanide chelates to silica sphere.  COLLOID AND POLYMER SCIENCE,  292  (6): (1385-1393).  [PMID:] [10.1007/s00396-014-3196-x]

4. Junya Cao, Zhen Meng, Jianfeng Zhang, Qiyu Meng, Meng Wei, Li Wang, Huiyong Wu, Marco Wenzel, Jan J. Weigand, Huizhou Liu, Liangrong Yang.  (2025)  Highly Selective Recovery of Lithium from Real Precipitation Mother Liquor Using HPMBP-Cyanex 923 Synergistic Extraction System.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c05922]