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(S)-tert-Butyl (2，6-dimethyl-3-oxohept-1-en-4-yl)carbamate - ≥96%, high purity , CAS No.247068-81-1

COA

Grade & Purity:

≥96%

Cas Number: 247068-81-1
Molecular Weight: 255.35
PubChem CID: 57661775

In stock

Item Number

T734241

Grouped product items
SKU	Size	Availability	Price	Qty
T734241-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$43.90

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 Alpha-branched alpha,beta-unsaturated ketones

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	Alpha-branched alpha,beta-unsaturated ketones
Alternative Parents	Enones Carbamate esters Acryloyl compounds Ketones Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-branched alpha,beta-unsaturated-ketone - Carbamic acid ester - Enone - Acryloyl-group - Ketone - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
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 N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]carbamate
INCHI	InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
InChIKey	BRMIWZWAGRRHEN-NSHDSACASA-N
Smiles	CC(C)CC(C(=O)C(=C)C)NC(=O)OC(C)(C)C
Isomeric SMILES	CC(C)C[C@@H](C(=O)C(=C)C)NC(=O)OC(C)(C)C
PubChem CID	57661775
Molecular Weight	255.35

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	255.350 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	255.183 Da
Monoisotopic Mass	255.183 Da
Topological Polar Surface Area	55.400 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	326.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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