3,5-Bis(3,5-dimethoxybenzyloxy)benzyl Alcohol - ≥94% , CAS No.176650-92-3

CAS: 176650-92-3 Cat. No.: B153229 Molecular Weight: 440.49

GRADE & PURITY ≥94%

Synonyms

AC-27870 | T70435 | B2246 | AKOS015851728 | 3,5-Bis(3,5-dimethoxybenzyloxy)benzylAlcohol | 3,5-Bis(3,5-dimethoxybenzyloxy)benzyl Alcohol | (3,5-bis(3,5-dimethoxybenzyloxy)phenyl)methanol | Benzenemethanol, 3,5-bis[(3,5-dimethoxyphenyl)methoxy]- | BS-43924

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-27870 | T70435 | B2246 | AKOS015851728 | 3, 5-Bis(3, 5-dimethoxybenzyloxy)benzylAlcohol | 3, 5-Bis(3, 5-dimethoxybenzyloxy)benzyl Alcohol | (3, 5-bis(3, 5-dimethoxybenzyloxy)phenyl)methanol | Benzenemethanol, 3, 5-bis[(3, 5-dimethoxyphenyl)methoxy]- | BS-43924

Specifications & Purity

≥94%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Pubchem Sid: 488198975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198975
• Canonical Smiles: COC1=CC(=CC(=C1)COC2=CC(=CC(=C2)CO)OCC3=CC(=CC(=C3)OC)OC)OC
• IUPAC Name: [3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methanol
• InChIKey: TWHQMXZJXJJPKN-UHFFFAOYSA-N
• INCHI: 1S/C25H28O7/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13,26H,14-16H2,1-4H3
• Isomeric SMILES: COC1=CC(=CC(=C1)COC2=CC(=CC(=C2)CO)OCC3=CC(=CC(=C3)OC)OC)OC
• Molecular Weight: 440.49
• Reaxy-Rn: 7553293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7553293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzyl alcohols Anisoles Alkyl aryl ethers Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Benzyl alcohol - Anisole - Alkyl aryl ether - Ether - 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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

• Sensitivity: Air sensitive
• Molecular Weight: 440.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 440.184 Da
• Monoisotopic Mass: 440.184 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 453.000
• 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