2,5-Dimethyl-4-hydroxybenzaldehyde - ≥98% , CAS No.85231-15-8

CAS: 85231-15-8 Cat. No.: H195321 Molecular Weight: 150.17 EC Number: 848-945-5

GRADE & PURITY ≥98%

Synonyms

Benzaldehyde, 4-hydroxy-2,5-dimethyl- | J-515474 | MFCD03411744 | CL8248 | AC-23744 | 4-hydroxy-2,5-dimethylbenzaldehyde | 4-Hydroxy-2,5-dimethyl-benzaldehyde | AKOS006278887 | XLIMLVMYIYSMIQ-UHFFFAOYSA-N | Z1198162095 | 2,5-DIMETHYL-4-HYDROXYBENZALDEHYDE

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzaldehyde, 4-hydroxy-2, 5-dimethyl- | J-515474 | MFCD03411744 | CL8248 | AC-23744 | 4-hydroxy-2, 5-dimethylbenzaldehyde | 4-Hydroxy-2, 5-dimethyl-benzaldehyde | AKOS006278887 | XLIMLVMYIYSMIQ-UHFFFAOYSA-N | Z1198162095 | 2, 5-DIMETHYL-4-HYDROXYBENZALDEHYDE

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: CC1=CC(=C(C=C1O)C)C=O
• IUPAC Name: 4-hydroxy-2,5-dimethylbenzaldehyde
• InChIKey: XLIMLVMYIYSMIQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-5,11H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1O)C)C=O
• Molecular Weight: 150.17
• Reaxy-Rn: 1933170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1933170&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes
        • Level5 Xylenols
          • Level6 p-Xylenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Xylenols
• Direct Parent: p-Xylenols
• Alternative Parents: Hydroxybenzaldehydes p-Xylenes Ortho cresols Meta cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - P-xylenol - Benzaldehyde - Benzoyl - M-cresol - O-cresol - P-xylene - Aryl-aldehyde - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Organooxygen compound - Hydrocarbon derivative - Aldehyde - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, 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

• Molecular Weight: 150.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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