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3-(2，4-Dimethylphenyl)propanoic acid - ≥97%, high purity , CAS No.1811-85-4

COA

Grade & Purity:

≥97%

Cas Number: 1811-85-4
Molecular Weight: 178.23
PubChem CID: 3870217

In stock

Item Number

P708972

Grouped product items
SKU	Size	Availability	Price	Qty
P708972-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$39.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Phenylpropanoic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	m-Xylenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - M-xylene - Xylene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
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	3-(2,4-dimethylphenyl)propanoic acid
INCHI	InChI=1S/C11H14O2/c1-8-3-4-10(9(2)7-8)5-6-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKey	KNPUGELUZIPXCW-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)CCC(=O)O)C
Isomeric SMILES	CC1=CC(=C(C=C1)CCC(=O)O)C
PubChem CID	3870217
Molecular Weight	178.23

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	106-108°
Molecular Weight	178.230 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099 Da
Monoisotopic Mass	178.099 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	177.000
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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