3,5-Dihydroxybenzyl Alcohol - ≥98% , CAS No.29654-55-5

CAS: 29654-55-5 Cat. No.: D123605 Molecular Weight: 140.14 Beilstein Registry Number: 2326351 EC Number: 249-751-8

GRADE & PURITY ≥98%

Synonyms

3,5-Dihydroxybenzyl alcohol, 99% | 5-(Hydroxymethyl)-1,3-benzenediol | AS-30009 | EINECS 249-751-8 | MFCD00016867 | 3,5-dihydroxy benzyl alcohol | DTXSID30183830 | BBL102871 | SY020310 | 5-hydroxymethyl-benzene-1,3-diol | 5-HYDROXYMETHYLBENZENE-1,3-DIOL |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Usually used as monomer for the synthesis of a series of monodisperse dendritic polyether macromolecules,and also employed in the synthesis of dimethylsilyl linked dihydroxybenzyl alcohol based dendrimers.

Specifications

Synonyms

3, 5-Dihydroxybenzyl alcohol, 99% | 5-(Hydroxymethyl)-1, 3-benzenediol | AS-30009 | EINECS 249-751-8 | MFCD00016867 | 3, 5-dihydroxy benzyl alcohol | DTXSID30183830 | BBL102871 | SY020310 | 5-hydroxymethyl-benzene-1, 3-diol | 5-HYDROXYMETHYLBENZENE-1, 3-DIOL |

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

• Pubchem Sid: 504753532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753532
• Canonical Smiles: C1=C(C=C(C=C1O)O)CO
• IUPAC Name: 5-(hydroxymethyl)benzene-1,3-diol
• InChIKey: NGYYFWGABVVEPL-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
• Isomeric SMILES: C1=C(C=C(C=C1O)O)CO
• WGK Germany: 3
• RTECS: DO1400000
• Molecular Weight: 140.14
• Beilstein: 2326351
• Reaxy-Rn: 2326351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2326351&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Benzyl alcohols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - Benzyl alcohol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 184.0-187.0°C
• Molecular Weight: 140.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.047 Da
• Monoisotopic Mass: 140.047 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 95.000
• 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

References

1. Cheng Deng, Hai Yang, Simin Liu, Zhiyong Zhao.  (2022)  Self-assembly of Dendrimer-DNA amphiphiles and their catalysis as G-quadruplex/hemin DNAzymes.  POLYMER,      [PMID:] [10.1016/j.polymer.2022.125621]