GRADE & PURITY ≥98%

Synonyms

2,4-Dimethylphenylacetic acid | 2,4-Dimethylphenyl-acetic Acid | SCHEMBL1257788 | 2,4-dimethyphenylacetic acid | 2-(2,4-dimethylphenyl)acetic acid | Acetic acid, (2,4-xylyl)- | (2,4-Dimethylphenyl)acetic acid | MFCD02664685 | F2182-0136 | Acetic acid,4-xy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-Dimethylphenylacetic acid | 2, 4-Dimethylphenyl-acetic Acid | SCHEMBL1257788 | 2, 4-dimethyphenylacetic acid | 2-(2, 4-dimethylphenyl)acetic acid | Acetic acid, (2, 4-xylyl)- | (2, 4-Dimethylphenyl)acetic acid | MFCD02664685 | F2182-0136 | Acetic acid, 4-xy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)CC(=O)O)C
• IUPAC Name: 2-(2,4-dimethylphenyl)acetic acid
• InChIKey: MWBXCWLRASBZFB-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-7-3-4-9(6-10(11)12)8(2)5-7/h3-5H,6H2,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=C(C=C1)CC(=O)O)C
• Molecular Weight: 164.21
• Reaxy-Rn: 2358161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2358161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - 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 m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Molecular Weight: 164.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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