2,4-Dimethoxybenzaldehyde - ≥98%(GC) , CAS No.613-45-6

CAS: 613-45-6 Cat. No.: D155985 Molecular Weight: 166.18 Beilstein Registry Number: 607989 EC Number: 210-342-4

GRADE & PURITY ≥98%(GC)

Synonyms

2,4-dimethoxybenzaldehye | MFCD00003311 | SMR000305364 | AC-8396 | 2,4-bis(methyloxy)benzaldehyde | STR06383 | Opera_ID_1127 | 2,4 dimethoxylbenzaldehyde | ArgoPore(TM)-MB-CHO | StratoSpheres(TM) PL-FMP resin, 50-100 mesh, extent of labeling: 1.6 mmol/g l

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-dimethoxybenzaldehye | MFCD00003311 | SMR000305364 | AC-8396 | 2, 4-bis(methyloxy)benzaldehyde | STR06383 | Opera_ID_1127 | 2, 4 dimethoxylbenzaldehyde | ArgoPore(TM)-MB-CHO | StratoSpheres(TM) PL-FMP resin, 50-100 mesh, extent of labeling: 1.6 mmol/g l

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184251
• Canonical Smiles: COC1=CC(=C(C=C1)C=O)OC
• IUPAC Name: 2,4-dimethoxybenzaldehyde
• InChIKey: LWRSYTXEQUUTKW-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C=O)OC
• WGK Germany: 3
• Molecular Weight: 166.18
• Beilstein: 607989
• Reaxy-Rn: 607989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607989&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Agrobacterium tumefaciens (620 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 165 °C/10 mmHg
• Melt Point(°C): 71 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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. Fanyong Yan, Xiaodong Sun, Ruiqi Zhang, Yingxia Jiang, Jinxia Xu, Junfu Wei.  (2019)  Enhanced fluorescence probes based on Schiff base for recognizing Cu2+ and effect of different substituents on spectra.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:31174152] [10.1016/j.saa.2019.117222]