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

CAS: 613-45-6 Cat. No.: D155985 分子式: C₉H₁₀O₃ 分子量: 166.18 Beilstein Registry Number: 607989 EC番号: 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

同義語

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

仕様と純度

≥98%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488184251
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488184251
• カノニカル・スマイル: 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
• 異性体SMILES: COC1=CC(=C(C=C1)C=O)OC
• WGKドイツ: 3
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 感度: Air Sensitive
• 沸点（°C）: 165 °C/10 mmHg
• 融点（°C）: 71 °C
• 分子量: 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

参考文献

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]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 613-45-6, the molecular formula is C9H10O3, and the molecular weight is 166.18 g/mol. InChIKey LWRSYTXEQUUTKW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.