The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
4,4,4-Trifluoroacetoacetic Acid Isopropyl Ester - 95%, high purity , CAS No.175230-50-9
Basic Description
Synonyms
FT-0627472 | A811963 | Isopropyl4,4,4-trifluoro-3-oxobutanoate | SCHEMBL196660 | AKOS006228571 | propan-2-yl 4,4,4-trifluoro-3-oxobutanoate | DTXSID00343045 | Isopropyl 4,4,4-trifluoro-3-oxobutanoate | Isopropyl 4,4,4-Trifluoroacetoacetate | D95657 | T153
Specifications & Purity
≥95%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Keto acids and derivatives
Subclass
Beta-keto acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Beta-keto acids and derivatives
Alternative Parents
Fatty acid esters 1,3-dicarbonyl compounds Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon 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.
Names and Identifiers
Pubchem Sid
504759380
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759380
IUPAC Name
propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
INCHI
InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKey
XLBGYZLICFMDDS-UHFFFAOYSA-N
Smiles
CC(C)OC(=O)CC(=O)C(F)(F)F
Isomeric SMILES
CC(C)OC(=O)CC(=O)C(F)(F)F
Molecular Weight
198.14
Reaxy-Rn
7475563
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7475563&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive
Refractive Index
1.38
Flash Point(°C)
50 °C
Molecular Weight
198.140 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
198.05 Da
Monoisotopic Mass
198.05 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
208.000
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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
D23181428