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Ethyl 4,4,4-Trichloroacetoacetate - >97.0%(GC), high purity , CAS No.3702-98-5

COA

Grade & Purity:

≥97%(GC)

Cas Number: 3702-98-5
Molecular Weight: 233.47
Beilstein Registry Number: 1779520
MDL number: MFCD00043329
PubChem CID: 77294

In stock

Item Number

E156125

Grouped product items
SKU	Size	Availability	Price
E156125-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$24.90
E156125-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$94.90
E156125-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$364.90

View related series

Carbonyl compound (2335) carboxylic acid (2098)

Basic Description

Synonyms	4,4,4-Trichloroacetic acid ethyl ester \| DTXSID90190520 \| AS-65829 \| AKOS022439483 \| EINECS 223-041-8 \| Ethyl 4,4,4-trichloroacetoacetate \| InChI=1/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 \| Ethyl 4,4,4-trichloro-3-oxobutanoate \| Ethyl4,4,4-trichl
Specifications & Purity	≥97%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Keto acids and derivatives
    - Subclass Beta-keto acids and derivatives

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-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Alpha-chloroketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - 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
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

Names and Identifiers

IUPAC Name	ethyl 4,4,4-trichloro-3-oxobutanoate
INCHI	InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey	XGIRWPYENXRJMZ-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)C(Cl)(Cl)Cl
Isomeric SMILES	CCOC(=O)CC(=O)C(Cl)(Cl)Cl
WGK Germany	3
Molecular Weight	233.47
Beilstein	1779520
Reaxy-Rn	1779520
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1779520&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
F2413345	Certificate of Analysis	Jun 19, 2024	E156125
F2413346	Certificate of Analysis	Jun 19, 2024	E156125

Chemical and Physical Properties

Refractive Index	1.47
Flash Point(°C)	86 °C
Boil Point(°C)	234°C
Molecular Weight	233.500 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	231.946 Da
Monoisotopic Mass	231.946 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	185.000
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

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