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

CAS: 6248-20-0 Cat. No.: D194257 Summenformel: C₈H₈O₃ Molekulargewicht: 152.15 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504755462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755462
• Kanonisches Lächeln: 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
• Isomere SMILES: CC1=C(C=CC(=C1O)C=O)O
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Aryl-aldehydes
            • Ebene7 Benzaldehydes
              • Ebene8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Molekulargewicht: 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