2-Hydroxy-5-methoxy-4-methylbenzaldehyde - ≥97% , CAS No.74516-54-4

CAS: 74516-54-4 Cat. No.: H1323030 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.176 EG-Nummer: 837-054-7 PubChem CID: 7172050

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=C(C=C1OC)C=O)O

IUPAC Name

2-hydroxy-5-methoxy-4-methylbenzaldehyde

InChIKey

JFQPXBDVPFBIFF-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-6-3-8(11)7(5-10)4-9(6)12-2/h3-5,11H,1-2H3

Isomere SMILES

CC1=CC(=C(C=C1OC)C=O)O

PubChem CID

7172050

Molekulargewicht

166.176

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes 4-alkoxyphenols Phenoxy compounds Methoxybenzenes Meta cresols Benzoyl derivatives Anisoles Toluenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - 4-alkoxyphenol - Anisole - Benzaldehyde - Benzoyl - M-cresol - Phenoxy compound - Phenol ether - Methoxybenzene - Toluene - Alkyl aryl ether - Aryl-aldehyde - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ether - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

• Molekulargewicht: 166.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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