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

CAS: 86-81-7 Cat. No.: T100663 Formula: C₁₀H₁₂O₄ Molecular Weight: 196.2 Beilstein Registry Number: 395163 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180179

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180179

Canonical Smiles

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

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C=O

WGK Germany

3

RTECS

CU8462000

PubChem CID

6858

Molecular Weight

196.2

Beilstein

395163

Reaxy-Rn

395163

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (1.49 mg/L at 25°C), alcohol, toluene, acetone, and methanol.
• Sensitivity: Air sensitive.
• Boil Point(°C): 165°C/10mmHg
• Melt Point(°C): 76°C
• Molecular Weight: 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

Frequently Asked Questions

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.