(E)-α-Methylcinnamic acid - ≥98% , CAS No.1895-97-2

CAS: 1895-97-2 Cat. No.: E404635 Fórmula: C₁₀H₁₀O₂ Peso molecular: 162.19

CALIDAD & PUREZA ≥98%

Synonyms

(2E)-2-Methyl-3-phenyl-2-propenoic acid | 2-Methyl-3-phenyl-2-propenoic acid | A804404 | EINECS 214-847-0 | NSC 401113 | (E)-2-methyl-3-phenylacrylicacid | BDBM220119 | InChI=1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ | UNII-52D2H3

Storage

Room temperature,Desiccated

Shipped In

Normal

Especificaciones

Sinónimos

(2E)-2-Methyl-3-phenyl-2-propenoic acid | 2-Methyl-3-phenyl-2-propenoic acid | A804404 | EINECS 214-847-0 | NSC 401113 | (E)-2-methyl-3-phenylacrylicacid | BDBM220119 | InChI=1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ | UNII-52D2H3

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

(E)-2-methyl-3-phenylprop-2-enoic acid

InChIKey

XNCRUNXWPDJHGV-BQYQJAHWSA-N

INCHI

1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

Isómeros SMILES

C/C(=C\C1=CC=CC=C1)/C(=O)O

Peso molecular

162.19

Reaxy-Rn

2042544

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - 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
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de ebullición (°C): 288 °C
• Punto de fusión (°C): 80 °C
• Peso molecular: 162.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1895-97-2, the molecular formula is C10H10O2, and the molecular weight is 162.19 g/mol. InChIKey XNCRUNXWPDJHGV-BQYQJAHWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.