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(E)-4-(dimethylamino)-1， 1-dimethoxybut-3-en-2-one - ≥95%, high purity , CAS No.187242-85-9

COA

Grade & Purity:

≥95%

Cas Number: 187242-85-9
EC Number: 822-611-9,672-840-1
PubChem CID: 5709580

In stock

Item Number

D690655

Grouped product items
SKU	Size	Availability	Price
D690655-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$97.90
D690655-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$262.90
D690655-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$708.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Alpha,beta-unsaturated carbonyl compounds
        Level6 Alpha,beta-unsaturated ketones
        Level7 Enones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
Direct Parent	Enones
Alternative Parents	Vinylogous amides Acryloyl compounds Trialkylamines Ketones Enamines Allylamines Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acryloyl-group - Enone - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Ketone - Acetal - Enamine - Allylamine - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Aldehyde - Organopnictogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
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)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one
INCHI	InChI=1S/C8H15NO3/c1-9(2)6-5-7(10)8(11-3)12-4/h5-6,8H,1-4H3/b6-5+
InChIKey	DFZIBCAWOSFLFR-AATRIKPKSA-N
Smiles	CN(C)C=CC(=O)C(OC)OC
Isomeric SMILES	CN(C)/C=C/C(=O)C(OC)OC
Alternate CAS	67751-23-9,187242-85-9
PubChem CID	5709580

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	173.210 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	173.105 Da
Monoisotopic Mass	173.105 Da
Topological Polar Surface Area	38.800 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	162.000
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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