3-(3,5-Dimethoxyphenyl)propionic acid - ≥97% , CAS No.717-94-2

CAS: 717-94-2 Cat. No.: D123570 Summenformel: C₁₁H₁₄O₄ Molekulargewicht: 210.23 EG-Nummer: 690-981-7

GRADE & PURITY ≥97%

Synonyms

3-(3,5-DIMETHOXYPHENYL)PROPIONIC ACID | 3-(3,5-Dimethoxy-phenyl)-propionic acid | 3-(3,5-dimethoxyphenyl)propanoic Acid | SY016144 | AM20061077 | EN300-14823 | 3,5-DIMETHOXYPHENYLPROPIONIC ACID | Benzenepropanoic acid, 3,5-dimethoxy- | FT-0602137 | Z10451

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyme

3-(3,5-DIMETHOXYPHENYL)PROPIONIC ACID | 3-(3,5-Dimethoxy-phenyl)-propionic acid | 3-(3,5-dimethoxyphenyl)propanoic Acid | SY016144 | AM20061077 | EN300-14823 | 3,5-DIMETHOXYPHENYLPROPIONIC ACID | Benzenepropanoic acid, 3,5-dimethoxy- | FT-0602137 | Z10451

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528758124

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758124

Kanonisches Lächeln

COC1=CC(=CC(=C1)CCC(=O)O)OC

IUPAC Name

3-(3,5-dimethoxyphenyl)propanoic acid

InChIKey

LMBOJOXVLORKSQ-UHFFFAOYSA-N

INCHI

1S/C11H14O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h5-7H,3-4H2,1-2H3,(H,12,13)

Isomere SMILES

COC1=CC(=CC(=C1)CCC(=O)O)OC

Molekulargewicht

210.23

Reaxy-Rn

2731161

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2731161&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Schmelzpunkt (°C): 99°C
• Molekulargewicht: 210.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 193.000
• 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