2,4-Dimethylphenol-3,5,6-d₃ - ≥98 atom% D,≥98% , CAS No.93951-75-8

CAS: 93951-75-8 Cat. No.: D472061 Molecular Weight: 125.18 EC Number: 693-749-3

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

AKOS015902801 | DTXSID60584457 | 2,4-Dimethylphenol-3,5,6-d3 | 2,4-xylenol-d3 | 2,4-Dimethylphenol D3 (3,5,6 D3) 100 microg/mL in Acetone | 2,3,5-trideuterio-4,6-dimethylphenol | D98952 | 2,4-dimethylphenol-3,5,6 d3 | 2,4-Dimethylphenol-3,5,6-d3, 98 atom

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

AKOS015902801 | DTXSID60584457 | 2, 4-Dimethylphenol-3, 5, 6-d3 | 2, 4-xylenol-d3 | 2, 4-Dimethylphenol D3 (3, 5, 6 D3) 100 microg/mL in Acetone | 2, 3, 5-trideuterio-4, 6-dimethylphenol | D98952 | 2, 4-dimethylphenol-3, 5, 6 d3 | 2, 4-Dimethylphenol-3, 5, 6-d3, 98 atom

Specifications & Purity

≥98 atom% D, ≥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.

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C
• IUPAC Name: 2,3,5-trideuterio-4,6-dimethylphenol
• InChIKey: KUFFULVDNCHOFZ-QGZYMEECSA-N
• INCHI: 1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3/i3D,4D,5D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1C)[2H])C)O)[2H]
• Molecular Weight: 125.18
• Reaxy-Rn: 636244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636244&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Xylenols
• Alternative Parents: m-Xylenes Para cresols Ortho cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Xylenol - M-xylene - P-cresol - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group.
• 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: Moisture sensitive；Light sensitive
• Boil Point(°C): 211-212 °C (lit.)
• Melt Point(°C): 22-23 °C (lit.)
• Molecular Weight: 125.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.092 Da
• Monoisotopic Mass: 125.092 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• Isotope Atom Count: 3
• 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