3,4,5-Trimethoxybenzaldehyde - ≥98% , CAS No.86-81-7

CAS: 86-81-7 Cat. No.: T100663 Summenformel: C₁₀H₁₂O₄ Molekulargewicht: 196.2 Beilstein Registry Number: 395163 EG-Nummer: 201-701-6 PubChem CID: 6858

GRADE & PURITY ≥98%

Synonyms

3,4,5,-trimethoxybenzaldehyde | AI3-36673 | AKOS000118928 | BRN 0395163 | Q15634093 | 3,4,5-TRIMETHOXYBENZALDEHYDE | 3,4,5-trimethoxy-benzaldehyde | 3,4,5-Trimethoxybenzaldehyde, purum, >=98.0% (HPLC) | InChI=1/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

3,4,5,-trimethoxybenzaldehyde | AI3-36673 | AKOS000118928 | BRN 0395163 | Q15634093 | 3,4,5-TRIMETHOXYBENZALDEHYDE | 3,4,5-trimethoxy-benzaldehyde | 3,4,5-Trimethoxybenzaldehyde, purum, >=98.0% (HPLC) | InChI=1/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3

Spezifikationen & Reinheit

≥98%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488180179
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180179
• Kanonisches Lächeln: COC1=CC(=CC(=C1OC)OC)C=O
• IUPAC Name: 3,4,5-trimethoxybenzaldehyde
• InChIKey: OPHQOIGEOHXOGX-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
• Isomere SMILES: COC1=CC(=CC(=C1OC)OC)C=O
• WGK Deutschland: 3
• RTECS: CU8462000
• PubChem CID: 6858
• Molekulargewicht: 196.2
• Beilstein: 395163
• Reaxy-Rn: 395163

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Zugehörige Ziele (menschlich)

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

Zugehörige Ziele (nicht menschlich)

Hepatitis B virus (7925 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (1.49 mg/L at 25°C), alcohol, toluene, acetone, and methanol.
• Empfindlichkeit: Air sensitive.
• Siedepunkt (°C): 165°C/10mmHg
• Schmelzpunkt (°C): 76°C
• Molekulargewicht: 196.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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

Referenzen

1. Xuli Zhuang, Xinli Tong, Yongtao Yan, Song Xue, Linhao Yu, Yongdan Li.  (2017)  Gold-mediated selective transformation of lignin models to aromatic esters in the presence of molecular oxygen.  CATALYSIS TODAY,      [PMID:] [10.1016/j.cattod.2017.04.050]

2. Gui-Lin Hu, Chen-Xi Quan, Hao-Peng Dai, Ming-Hua Qiu.  (2024)  Characterization of defective coffee beans and blends differentiation based on 1H qNMR technique.  Current Research in Food Science,      [PMID:39403596] [10.1016/j.crfs.2024.100870]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 86-81-7, the molecular formula is C10H12O4, and the molecular weight is 196.2 g/mol. InChIKey OPHQOIGEOHXOGX-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.