Isopropyl ferulate - Moligand™,≥99% , CAS No.59831-94-6

CAS: 59831-94-6 Cat. No.: I1365341 Peso molecular: 236.26

GRADE & PURITY Moligand™, ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

Isopropyl ferulate, isolated from Notopterygium incisum, is used in the reduction of pharmaceuticals, preparation of antifungal agents, cosmetics and as antioxidant agent and so forth.

Specifications

Especificaciones y pureza

Moligand™, ≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

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

Grado

Moligand™

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(C)OC(=O)C=CC1=CC(=C(C=C1)O)OC
• IUPAC Name: propan-2-yl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: KBTWMQRNUHIETA-FNORWQNLSA-N
• INCHI: 1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
• Isómeros SMILES: CC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)OC
• CAS alternativo: 59831-94-6
• Peso molecular: 236.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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: 236.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 236.105 Da
• Monoisotopic Mass: 236.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1