3-(4-METHOXY-3-METHYLPHENYL)PROPIONIC ACID , CAS No.22442-47-3

CAS: 22442-47-3 Cat. No.: M168747 分子式: C₁₁H₁₄O₃ 分子量: 194.232 EC番号: 663-132-3

Synonyms

SCHEMBL2776108 | DTXSID50412290 | MFCD00029822 | VS-08046 | Q27467974 | 3-(4-methoxy-3-methylphenyl)propanoicacid | BBL025675 | ZATPJYSLVGVGGY-UHFFFAOYSA-N | EN300-1854220 | F52914 | 3-(4-Methoxy-3-methyl-phenyl)-propionic acid | AKOS000113707 | STL294764

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

SCHEMBL2776108 | DTXSID50412290 | MFCD00029822 | VS-08046 | Q27467974 | 3-(4-methoxy-3-methylphenyl)propanoicacid | BBL025675 | ZATPJYSLVGVGGY-UHFFFAOYSA-N | EN300-1854220 | F52914 | 3-(4-Methoxy-3-methyl-phenyl)-propionic acid | AKOS000113707 | STL294764

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

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

IUPAC Name

3-(4-methoxy-3-methylphenyl)propanoic acid

InChIKey

ZATPJYSLVGVGGY-UHFFFAOYSA-N

INCHI

1S/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

異性体SMILES

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

分子量

194.232

Reaxy-Rn

2212896

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212896&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

化学的性質と物理的性質

• 分子量: 194.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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

よくある質問

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 22442-47-3, the molecular formula is C11H14O3, and the molecular weight is 194.232 g/mol. InChIKey ZATPJYSLVGVGGY-UHFFFAOYSA-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.