4-Hydroxy-3-methylbenzaldehyde - ≥97% , CAS No.15174-69-3

CAS: 15174-69-3 Cat. No.: H124186 Molecular Weight: 136.15 EC Number: 626-649-5

GRADE & PURITY ≥97%

Synonyms

FT-0637195 | CHEBI:190392 | AS-11571 | BBL101449 | SY030489 | BP-13093 | 4-Hydroxy-3-methylbenzaldehyde, 97% | 3-methyl-p-hydroxybenzaldehyde | J-008839 | SCHEMBL142988 | C21166 | DTXSID10164864 | STL555245 | AM20060518 | AKOS005067737 | Q27286368 | Z1082

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

FT-0637195 | CHEBI:190392 | AS-11571 | BBL101449 | SY030489 | BP-13093 | 4-Hydroxy-3-methylbenzaldehyde, 97% | 3-methyl-p-hydroxybenzaldehyde | J-008839 | SCHEMBL142988 | C21166 | DTXSID10164864 | STL555245 | AM20060518 | AKOS005067737 | Q27286368 | Z1082

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504757189
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757189
• Canonical Smiles: CC1=C(C=CC(=C1)C=O)O
• IUPAC Name: 4-hydroxy-3-methylbenzaldehyde
• InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)C=O)O
• WGK Germany: 3
• Molecular Weight: 136.15
• Reaxy-Rn: 1928017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1928017&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: Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - O-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 118-120°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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

References

1. Lu Xiaowen, Guo Chunmu, Zhang Mingyang, Leng Leipeng, Horton J. Hugh, Wu Wei, Li Zhijun.  (2021)  Rational design of palladium single-atoms and clusters supported on silicoaluminophosphate-31 by a photochemical route for chemoselective hydrodeoxygenation of vanillin.  Nano Research,  14  (11): (4347-4355).  [PMID:] [10.1007/s12274-021-3857-2]

2. Zhijun Li, Xiaowen Lu, Weiwei Sun, Leipeng Leng, Mingyang Zhang, Honghong Li, Lu Bai, Dundong Yuan, J. Hugh Horton, Qian Xu, Jun Wang.  (2021)  One-step synthesis of single palladium atoms in WO2.72 with high efficiency in chemoselective hydrodeoxygenation of vanillin.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2021.120535]

3. Hongyu Qu, Xiangcheng Li, Xiao Han, Junjie Li, Xinqiang Feng, Chuang Liu, Zhendong Wang, Weimin Yang.  (2024)  Ni-Supported Germanosilicate Zeolite SCM-14 for Efficient Hydrogenolysis of 5-Hydroxymethylfurfural to 2,5-Dimethylfuran.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c03041]

4. Qunfeng Chen, Daobin Tang, Qi Zhang, Zhiyuan Tang, Longlong Ma, Xinghua Zhang.  (2025)  Electron-metal support interactions enhanced by W-O-Zr interface in Pd-UiO-66 catalyst for efficient HDO of lignin derivatives at room temperature.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.163903]