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tert-Butyl2-{3-[3-(3，4-dimethoxyphenyl)propanoyl]phenoxy}acetate - ≥98%, high purity , CAS No.178445-86-8

COA

Grade & Purity:

≥98%

Cas Number: 178445-86-8
PubChem CID: 2771667

In stock

Item Number

T700682

Grouped product items
SKU	Size	Availability	Price
T700682-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$356.90
T700682-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$593.90
T700682-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,511.90

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	Retro-dihydrochalcones
Alternative Parents	Alkyl-phenylketones Phenoxyacetic acid derivatives Butyrophenones Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenoxyacetate - Dimethoxybenzene - O-dimethoxybenzene - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones 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	tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]phenoxy]acetate
INCHI	InChI=1S/C23H28O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14H,9,11,15H2,1-5H3
InChIKey	ALZNWMXUAQSCSA-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(=O)CCC2=CC(=C(C=C2)OC)OC
Isomeric SMILES	CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(=O)CCC2=CC(=C(C=C2)OC)OC
Alternate CAS	178445-86-8
PubChem CID	2771667

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	400.500 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	400.189 Da
Monoisotopic Mass	400.189 Da
Topological Polar Surface Area	71.100 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	526.000
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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