3-Methoxybenzaldehyde - ≥98% , CAS No.591-31-1

CAS: 591-31-1 Cat. No.: M106420 Formula: C₈H₈O₂ Molecular Weight: 136.15 Beilstein Registry Number: 606013 EC Number: 209-712-8

GRADE & PURITY ≥98%

Synonyms

Tox21_302136 | F2190-0576 | META-ANISALDEHYDE | 3-Methoxybenzaldehyde | AC-2427 | m-Methoxybenzaldehyde | STR00150 | m-Methoxy benzaldehyde | STK397887 | m-Anisaldehyde, purum, >=97.0% (GC) | NSC 43794 | AM87084 | A832179 | MFCD00003361 | 3-(methyloxy)ben

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Description

M-formaldehyde has significant antifungal activity against Candida, including azole resistant strains.

Product Application

In normal phase silica gel chromatography, m-anisaldehyde can be used as eluent of vanillin mono-13c isotope. It is also used as an inhibitor of 4 - (methylnitrosamine) - 1 - (3-pyridyl) - 1-butanone (NNK) metabolism.

Specifications

Synonyms

Tox21_302136 | F2190-0576 | META-ANISALDEHYDE | 3-Methoxybenzaldehyde | AC-2427 | m-Methoxybenzaldehyde | STR00150 | m-Methoxy benzaldehyde | STK397887 | m-Anisaldehyde, purum, >=97.0% (GC) | NSC 43794 | AM87084 | A832179 | MFCD00003361 | 3-(methyloxy)ben

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504752159

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752159

Canonical Smiles

COC1=CC=CC(=C1)C=O

IUPAC Name

3-methoxybenzaldehyde

InChIKey

WMPDAIZRQDCGFH-UHFFFAOYSA-N

INCHI

1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3

Isomeric SMILES

COC1=CC=CC(=C1)C=O

WGK Germany

3

RTECS

BZ2605000

Molecular Weight

136.15

Beilstein

606013

Reaxy-Rn

606013

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606013&ln=

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: a small molecule

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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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 ethanol, and ether. Insoluble in water.
• Sensitivity: Air Sensitive
• Refractive Index: 1.553
• Flash Point(°C): 110°C
• Boil Point(°C): 230°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• 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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 591-31-1, the molecular formula is C8H8O2, and the molecular weight is 136.15 g/mol. InChIKey WMPDAIZRQDCGFH-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.