Baldrinal - analytical standard,Moligand™,≥98% , CAS No.18234-46-3

CAS: 18234-46-3 Cat. No.: B696038 Molecular Weight: 218.21

GRADE & PURITY Analytical standard, Moligand™, ≥98%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Baldrinal is derived from the extracts of valerian rhizomes and roots, inhibits autonomic activity, and has anti-inflammatory effects.

Specifications

Specifications & Purity

analytical standard, Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Grade

Analytical standard, Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528774637
• Canonical Smiles: CC(=O)OCC1=COC=C2C1=CC=C2C=O
• IUPAC Name: (7-formylcyclopenta[c]pyran-4-yl)methyl acetate
• InChIKey: QIUOVIRIFZOCLL-UHFFFAOYSA-N
• INCHI: 1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
• Isomeric SMILES: CC(=O)OCC1=COC=C2C1=CC=C2C=O
• Molecular Weight: 218.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• External Descriptors: arenecarbaldehyde

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: 218.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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