Vanillin 4-O-β-D-Glucoside - ≥98% , CAS No.494-08-6

CAS: 494-08-6 Cat. No.: V292055 Molecular Weight: 314.29 PubChem CID: 6452133

GRADE & PURITY ≥98%

Synonyms

1H-1,2,3,4-tetrazol | 1H-1,2,3-triazol | Vanillin 4-O-beta-D-glucoside | vanillin-d-glucoside | Vanilloside | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde | AKOS016010249 | XG161401 | DTXCID60120273 | BENZALDEH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Vanillin 4-O-β-D-Glucoside is the glucosylated precursor of Vanillin (V097500) found in the seed pods of Vanilla planifola. During the curing process Vanillin 4-O-β-D-Glucoside is transformed into the aromatic vanillin.

Specifications

Synonyms

1H-1, 2, 3, 4-tetrazol | 1H-1, 2, 3-triazol | Vanillin 4-O-beta-D-glucoside | vanillin-d-glucoside | Vanilloside | 3-methoxy-4-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde | AKOS016010249 | XG161401 | DTXCID60120273 | BENZALDEH

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

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=O)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
• InChIKey: LPRNQMUKVDHCFX-RKQHYHRCSA-N
• INCHI: 1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• PubChem CID: 6452133
• Molecular Weight: 314.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Anisoles Benzaldehydes Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Oxanes Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Ether - Organoheterocyclic compound - Acetal - Oxacycle - Polyol - Aldehyde - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• Solubility: SolubilityDMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 176-178° C
• Molecular Weight: 314.290 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 314.1 Da
• Monoisotopic Mass: 314.1 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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