5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane - ≥96% , CAS No.2425-41-4

CAS: 2425-41-4 Cat. No.: B151815 Molecular Weight: 224.26 Beilstein Registry Number: 19(4)1020 EC Number: 683-720-3

GRADE & PURITY ≥96%

Synonyms

(5-HYDROXYMETHYL-2-PHENYL-(1,3)DIOXAN-5-YL)METHANOL | 1,3-Dioxane-5,5-dimethanol, 2-phenyl- (9CI) | BRN 0154755 | AS-64890 | F1995-0185 | m-DIOXANE-5,5-DIMETHANOL, 2-PHENYL- | Mono-o-benzylidinepentaerythritol | O,O'-Benzylidenepentaerythritol | SCHEMBL74

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(5-HYDROXYMETHYL-2-PHENYL-(1, 3)DIOXAN-5-YL)METHANOL | 1, 3-Dioxane-5, 5-dimethanol, 2-phenyl- (9CI) | BRN 0154755 | AS-64890 | F1995-0185 | m-DIOXANE-5, 5-DIMETHANOL, 2-PHENYL- | Mono-o-benzylidinepentaerythritol | O, O'-Benzylidenepentaerythritol | SCHEMBL74

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488182331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182331
• Canonical Smiles: C1C(COC(O1)C2=CC=CC=C2)(CO)CO
• IUPAC Name: [5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol
• InChIKey: DHWCGYXHBIWIPM-UHFFFAOYSA-N
• INCHI: 1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2
• Isomeric SMILES: C1C(COC(O1)C2=CC=CC=C2)(CO)CO
• RTECS: JH0300000
• Molecular Weight: 224.26
• Beilstein: 19(4)1020
• Reaxy-Rn: 154755
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=154755&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Benzene and substituted derivatives Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring 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

Chemical and Physical Properties

• Melt Point(°C): 133.0 - 137.0 °C
• Molecular Weight: 224.250 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 224.105 Da
• Monoisotopic Mass: 224.105 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 199.000
• 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