Vanillactic Acid - ≥96% , CAS No.2475-56-1

CAS: 2475-56-1 Cat. No.: V341909 Fórmula: C₁₀H₁₂O₅ Peso molecular: 212.2 PubChem CID: 160637

CALIDAD & PUREZA ≥96%

Synonyms

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 4-hydroxy-3-methoxyphenyllactic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid | 4-hydroxy-3-methoxyphenyllactic acid

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

~1.0% Ethyl Acetate, ~2.6% THF

Pureza

≥96%

Nombres e identificadores

Pubchem Sid

528776534

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528776534

Sonrisas canónicas

COC1=C(C=CC(=C1)CC(C(=O)O)O)O

IUPAC Name

2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

InChIKey

SVYIZYRTOYHQRE-UHFFFAOYSA-N

INCHI

1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)

Isómeros SMILES

COC1=C(C=CC(=C1)CC(C(=O)O)O)O

PubChem CID

160637

Peso molecular

212.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Alpha-hydroxy acid - Benzenoid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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: a small molecule

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Methanol (Slightly), THF (Slightly), Water (Slightly)
• Sensibilidad: Hygroscopic
• Peso molecular: 212.200 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.068 Da
• Monoisotopic Mass: 212.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• 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