2,4-Dihydroxy-3-methylbenzaldehyde - ≥98% , CAS No.6248-20-0

CAS: 6248-20-0 Cat. No.: D194257 Formula: C₈H₈O₃ Molecular Weight: 152.15 EC Number: 228-369-5

GRADE & PURITY ≥98%

Synonyms

2,4-Dihydroxy-3-methylbenzaldehyde 100 microg/mL in Acetonitrile | DTXSID6064161 | 3-Methyl-2,4-dihydroxybenzaldehyde | STL183328 | 1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-2-phenyl-, diethyl ester | 4-Formyl-2-methylresorcinol | SCHEMBL

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2,4-Dihydroxy-3-methylbenzaldehyde 100 microg/mL in Acetonitrile | DTXSID6064161 | 3-Methyl-2,4-dihydroxybenzaldehyde | STL183328 | 1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-2-phenyl-, diethyl ester | 4-Formyl-2-methylresorcinol | SCHEMBL

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504755462

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755462

Canonical Smiles

CC1=C(C=CC(=C1O)C=O)O

IUPAC Name

2,4-dihydroxy-3-methylbenzaldehyde

InChIKey

AOPMHYFEQDBXPZ-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3

Isomeric SMILES

CC1=C(C=CC(=C1O)C=O)O

Molecular Weight

152.15

Reaxy-Rn

2046063

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Resorcinols Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Resorcinol - O-cresol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a 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: Air sensitive
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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