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4,4’-Dimethylbenzil - ≥98.0%(GC), high purity , CAS No.3457-48-5

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4,4’-Dimethylbenzil - ≥98.0%(GC), high purity , CAS No.3457-48-5

COA

Grade & Purity:

≥98%(GC)

Cas Number: 3457-48-5
Molecular Weight: 238.29
Beilstein Registry Number: 7(4)2525
MDL number: MFCD00008554
PubChem CID: 76996
PubChem SID: 504755132

In stock

Item Number

D134123

Grouped product items
SKU	Size	Availability	Price
D134123-250mg	250mg	4	$9.90
D134123-1g	1g	5	$10.90
D134123-5g	5g	3	$39.90
D134123-25g	25g	5	$152.90

View related series

ketone (798) Non heterocyclic block (8163)

Basic Description

Synonyms	1,2-bis(p-tolyl)-ethane-1,2-dione \| N11959 \| NSC-409583 \| NSC 22505 \| Benzil-based compound, 18 \| FT-0617089 \| Ethanedione, bis(4-methylphenyl)- \| DS-2685 \| 4HZ2Y7K8GZ \| PD129616 \| 1,2-Di-p-tolyl-ethane-1,2-dione \| 1,2-Di-p-tolylethane-1,2-dione \| 1,2-dip
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Stilbenes

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Stilbenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Stilbenes
Alternative Parents	Benzoyl derivatives Aryl ketones Toluenes Alpha-diketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Stilbene - Aryl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Alpha-diketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
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

Associated Targets(Human)

CES1 Tchem Liver carboxylesterase 1 (2 Activities)

Discover Target: CES1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CES2 Tchem Cocaine esterase (1 Activities)

Discover Target: CES2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504755132
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755132
IUPAC Name	1,2-bis(4-methylphenyl)ethane-1,2-dione
INCHI	InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey	BCWCEHMHCDCJAD-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C
Isomeric SMILES	CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C
Molecular Weight	238.29
Beilstein	7(4)2525
Reaxy-Rn	2050573
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050573&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

7 results found

Lot Number	Certificate Type	Date	Item
H1602124	Certificate of Analysis	Dec 15, 2023	D134123
J2129664	Certificate of Analysis	Aug 01, 2023	D134123
J2129657	Certificate of Analysis	Aug 01, 2023	D134123
J2129652	Certificate of Analysis	Aug 01, 2023	D134123
J2129665	Certificate of Analysis	Aug 01, 2023	D134123
G2022153	Certificate of Analysis	May 11, 2022	D134123
F2320084	Certificate of Analysis	Nov 03, 2021	D134123

Chemical and Physical Properties

Boil Point(°C)	211 °C/7 mmHg
Melt Point(°C)	105 °C
Molecular Weight	238.280 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	238.099 Da
Monoisotopic Mass	238.099 Da
Topological Polar Surface Area	34.100 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	273.000
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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