Benzyl ferulate - ≥98% , CAS No.132335-97-8

CAS: 132335-97-8 Cat. No.: B768935 Molecular Weight: 284.31

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

(E)-Benzyl ferulate is a phenolic ester that can be isolated from Thai propolis.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CC(=O)OCC2=CC=CC=C2)O
• IUPAC Name: benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: DZAPHTCUSDTZAT-CSKARUKUSA-N
• INCHI: 1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=CC=C2)O
• Molecular Weight: 284.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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 Benzyloxycarbonyls 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 - Benzyloxycarbonyl - 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 - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 284.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 284.105 Da
• Monoisotopic Mass: 284.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 347.000
• 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