2,4-Dimethoxy-β-methylcinnamic Acid - ≥98% , CAS No.7706-67-4

CAS: 7706-67-4 Cat. No.: D155054 分子式: C₁₂H₁₄O₄ 分子量: 222.24 EC番号: 616-433-9

GRADE & PURITY ≥98%

Synonyms

6-NITRO-9-ETHYLCARBAZOLE | DTXCID80809957 | (2E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid | NCGC00253727-01 | Acidum dimecroticum | DTXSID1057826 | EN300-749038 | Molnia (TN) | Tox21_113846 | SCHEMBL9445631 | MFCD00512029 | 2,4-Dimethoxy-beta-methylcinnami

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

6-NITRO-9-ETHYLCARBAZOLE | DTXCID80809957 | (2E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid | NCGC00253727-01 | Acidum dimecroticum | DTXSID1057826 | EN300-749038 | Molnia (TN) | Tox21_113846 | SCHEMBL9445631 | MFCD00512029 | 2,4-Dimethoxy-beta-methylcinnami

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488195797

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195797

カノニカル・スマイル

CC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC

IUPAC Name

(E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid

InChIKey

VNLOISSPTMDCIF-SOFGYWHQSA-N

INCHI

1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+

異性体SMILES

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

分子量

222.24

Reaxy-Rn

2696823

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696823&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: Dimethoxybenzenes Phenylpropenes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Dimethoxybenzene - M-dimethoxybenzene - Phenylpropene - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Dimethylformamide
• 融点（°C）: 158 °C
• 分子量: 222.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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

よくある質問

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 at room temperature.

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 7706-67-4, the molecular formula is C12H14O4, and the molecular weight is 222.24 g/mol. InChIKey VNLOISSPTMDCIF-SOFGYWHQSA-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.