ácido 4-(2,5-dimetoxifenil)butírico - ≥95% , CAS No.1083-11-0

CAS: 1083-11-0 Cat. No.: D165832 Peso molecular: 224.25 Número EC: 623-734-9

GRADE & PURITY ≥95%

Synonyms

NS-02776 | 4-(2 5-DIMETHOXYPHENYL)BUTYRIC ACID 97 | 4-(2,5-Dimethoxyphenyl)butyric acid,95% | EN300-1834749 | AKOS009210266 | J-002090 | NSC 103058 | 4-(2,5-Dimethoxyphenyl)butanoic acid | MFCD03701611 | NCIOpen2_007215 | SCHEMBL11433418 | 4-(2,5-Dimethox

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

NS-02776 | 4-(2 5-DIMETHOXYPHENYL)BUTYRIC ACID 97 | 4-(2, 5-Dimethoxyphenyl)butyric acid, 95% | EN300-1834749 | AKOS009210266 | J-002090 | NSC 103058 | 4-(2, 5-Dimethoxyphenyl)butanoic acid | MFCD03701611 | NCIOpen2_007215 | SCHEMBL11433418 | 4-(2, 5-Dimethox

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504758219
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758219
• Sonrisas canónicas: COC1=CC(=C(C=C1)OC)CCCC(=O)O
• IUPAC Name: 4-(2,5-dimethoxyphenyl)butanoic acid
• InChIKey: KDKKXQVDSWSPEE-UHFFFAOYSA-N
• INCHI: 1S/C12H16O4/c1-15-10-6-7-11(16-2)9(8-10)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
• Isómeros SMILES: COC1=CC(=C(C=C1)OC)CCCC(=O)O
• WGK Alemania: 3
• Peso molecular: 224.25
• Reaxy-Rn: 2119961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2119961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 64-71 °C
• Peso molecular: 224.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 224.105 Da
• Monoisotopic Mass: 224.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• 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