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methyl 2-(4-ethylphenyl)-2-methylpropanoate - ≥95%, high purity , CAS No.698394-59-1

COA

Grade & Purity:

≥95%

Cas Number: 698394-59-1
Molecular Weight: 206.13
PubChem CID: 10465581

In stock

Item Number

M769164

Grouped product items
SKU	Size	Availability	Price	Qty
M769164-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$264.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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

INCHI	InChI=1S/C13H18O2/c1-5-10-6-8-11(9-7-10)13(2,3)12(14)15-4/h6-9H,5H2,1-4H3
InChIKey	NOEXVITUEIEJHK-UHFFFAOYSA-N
Smiles	CCC1=CC=C(C=C1)C(C)(C)C(=O)OC
Isomeric SMILES	CCC1=CC=C(C=C1)C(C)(C)C(=O)OC
Molecular Weight	206.13

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	206.280 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	206.131 Da
Monoisotopic Mass	206.131 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	213.000
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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