2-Methyl-3,4-dimethoxybenzoic acid - ≥95% , CAS No.5722-94-1

CAS: 5722-94-1 Cat. No.: D726272 Summenformel: C₁₀H₁₂O₄ Molekulargewicht: 196.20 EG-Nummer: 894-734-6

QUALITÄT & REINHEIT ≥95%

Synonyms

3,4-Dimethoxy-2-methylbenzoic acid

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Spezifikationen

Synonyme

3,4-Dimethoxy-2-methylbenzoic acid

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Produkteigenschaften

ALogP

1.8

Namen und Kennungen

Kanonisches Lächeln

CC1=C(C=CC(=C1OC)OC)C(=O)O

IUPAC Name

3,4-dimethoxy-2-methylbenzoic acid

InChIKey

OUEJXYZKZCQELU-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-6-7(10(11)12)4-5-8(13-2)9(6)14-3/h4-5H,1-3H3,(H,11,12)

Isomere SMILES

CC1=C(C=CC(=C1OC)OC)C(=O)O

Molekulargewicht

196.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Methoxybenzoic acids and derivatives
          • Ebene6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Toluenes Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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

• Molekulargewicht: 196.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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