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

CAS: 1895-97-2 Cat. No.: E404635 Molecular Weight: 162.19

GRADE & PURITY ≥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,Cool

Shipped In

Normal

Specifications

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

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: C/C(=C\C1=CC=CC=C1)/C(=O)O
• Molecular Weight: 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
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Boil Point(°C): 288 °C
• Melt Point(°C): 80 °C
• Molecular Weight: 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