3-(3,4,5-Trimethoxyphenyl)propane-1,2-diol - ≥98% , CAS No.54306-10-4

CAS: 54306-10-4 Cat. No.: T983792 PubChem CID: 129913

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)CC(CO)O
• IUPAC Name: 3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
• InChIKey: SNDFRVPKIVPGED-UHFFFAOYSA-N
• INCHI: 1S/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3
• Isómeros SMILES: COC1=CC(=CC(=C1OC)OC)CC(CO)O
• CAS alternativo: 123199-96-2,54306-10-4
• PubChem CID: 129913
• Términos de entrada MeSH: 3-(3',4',5'-trimethoxyphenyl)-1,2-propanediol;kmeriol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Peso molecular: 242.270 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 242.115 Da
• Monoisotopic Mass: 242.115 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1