3-Methylcinnamic Acid - ≥98%(T) , CAS No.3029-79-6

CAS: 3029-79-6 Cat. No.: M158083 分子式: C₁₀H₁₀O₂ 分子量: 162.19 Beilstein Registry Number: 9(4)2069 EC番号: 221-199-2

GRADE & PURITY ≥98%(T)

Synonyms

2-Propenoic acid, 3-(3-methylphenyl)-, (2E)- | AC7519 | Q27130825 | (E)-3-m-tolylacrylic acid | (E)-3-m-tolyl-acrylic acid | AS-63141 | UNII-377B8288XF | Z2942851787 | STK893754 | (2E)-3-(3-methylphenyl)prop-2-enoic acid | 3-MethylcinnamicAcid | (2E)-3-(3

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2-Propenoic acid, 3-(3-methylphenyl)-, (2E)- | AC7519 | Q27130825 | (E)-3-m-tolylacrylic acid | (E)-3-m-tolyl-acrylic acid | AS-63141 | UNII-377B8288XF | Z2942851787 | STK893754 | (2E)-3-(3-methylphenyl)prop-2-enoic acid | 3-MethylcinnamicAcid | (2E)-3-(3

仕様と純度

≥98%(T)

保管条件

Room temperature

入荷

Normal

純度

≥98%(T)

名前と識別子

• パブケム・シド: 488192051
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488192051
• カノニカル・スマイル: CC1=CC(=CC=C1)C=CC(=O)O
• IUPAC Name: (E)-3-(3-methylphenyl)prop-2-enoic acid
• InChIKey: JZINNAKNHHQBOS-AATRIKPKSA-N
• INCHI: 1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
• 異性体SMILES: CC1=CC(=CC=C1)/C=C/C(=O)O
• 分子量: 162.19
• Beilstein: 9(4)2069
• Reaxy-Rn: 2042550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042550&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Toluenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Toluene - 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
• 説明: 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: cinnamic acids

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

関連ターゲット（非人間）

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 116 °C
• 分子量: 162.180 g/mol
• XLogP3: 2.500
• 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: 184.000
• 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