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1，3-diphenylbut-2-en-1-one - ≥95%, high purity , CAS No.495-45-4

COA

Grade & Purity:

≥95%

Cas Number: 495-45-4
Molecular Weight: 222.28
PubChem CID: 5376310

In stock

Item Number

D693071

Grouped product items
SKU	Size	Availability	Price
D693071-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$190.90
D693071-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$628.90
D693071-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,080.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Linear 1,3-diarylpropanoids
    - Subclass Chalcones and dihydrochalcones

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids
Subclass	Chalcones and dihydrochalcones
Intermediate Tree Nodes	Not available
Direct Parent	Retrochalcones
Alternative Parents	Phenylpropenes Styrenes Benzoyl derivatives Aryl ketones Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retrochalcone - Phenylpropene - Benzoyl - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
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	(E)-1,3-diphenylbut-2-en-1-one
INCHI	InChI=1S/C16H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-12H,1H3/b13-12+
InChIKey	PLELHVCQAULGBH-OUKQBFOZSA-N
Smiles	CC(=CC(=O)C1=CC=CC=C1)C2=CC=CC=C2
Isomeric SMILES	C/C(=C\C(=O)C1=CC=CC=C1)/C2=CC=CC=C2
PubChem CID	5376310
Molecular Weight	222.28

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	222.280 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	222.104 Da
Monoisotopic Mass	222.104 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	278.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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