Mesitylacetic acid - ≥98% , CAS No.4408-60-0

CAS: 4408-60-0 Cat. No.: M122899 Fórmula: C₁₁H₁₄O₂ Peso molecular: 178.23 Beilstein Registry Number: 2209880 Número EC: 224-556-0

CALIDAD & PUREZA ≥98%

Synonyms

2-Mesitylacetic acid | BP-12803 | 2,4,6-Trimethulphenylacetic acid | Mesityl acetic acid | Mesitylessigsaure | 3-methylenedihydrofuran-2,5-dione | NCGC00336955-01 | A826483 | G76WFY9VJP | TS-02482 | NSC 11348 | UNII-3D4D9H5LJW | Phengl methacrylate | NSC1

Storage

Room temperature

Shipped In

Normal

Descripción general

product description：

α2-Chloroisodurene and mesitylacetonitrile are formed as intermediates during the synthesis of mesitylacetic acid. Mesitylacetic acid can be synthesized from mesitylene.

application：

Mesitylacetic acid may be used to synthesize 2,4,6-trimethvlbenzyl mesitylacetate.

Especificaciones

Sinónimos

2-Mesitylacetic acid | BP-12803 | 2,4,6-Trimethulphenylacetic acid | Mesityl acetic acid | Mesitylessigsaure | 3-methylenedihydrofuran-2,5-dione | NCGC00336955-01 | A826483 | G76WFY9VJP | TS-02482 | NSC 11348 | UNII-3D4D9H5LJW | Phengl methacrylate | NSC1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488185514

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185514

Sonrisas canónicas

CC1=CC(=C(C(=C1)C)CC(=O)O)C

IUPAC Name

2-(2,4,6-trimethylphenyl)acetic acid

InChIKey

CQWMQAKKAHTCSC-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

Isómeros SMILES

CC1=CC(=C(C(=C1)C)CC(=O)O)C

WGK Alemania

3

Peso molecular

178.23

Beilstein

2209880

Reaxy-Rn

2209880

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209880&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 170°C
• Peso molecular: 178.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• 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