3-Methoxytoluene - ≥98%(GC) , CAS No.100-84-5

CAS: 100-84-5 Cat. No.: M158111 Molecular Weight: 122.17 Beilstein Registry Number: 907023 EC Number: 202-893-4

GRADE & PURITY ≥98%(GC)

Synonyms

3-Cresol methyl ether | InChI=1/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H | Meta-Methylanisole | Methyl 3-methylphenyl ether | 3-methyl anisole | NSC6255 | NSC-6255 | SCHEMBL12353 | Q27291091 | W-108936 | CHEBI:167079 | DTXSID2051500 | 1-Methoxy-3-methylbenz

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

3-Methylanisole was used to study the functionalized core of calyciphylline A-type alkaloids.

Specifications

Synonyms

3-Cresol methyl ether | InChI=1/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H, 1-2H | Meta-Methylanisole | Methyl 3-methylphenyl ether | 3-methyl anisole | NSC6255 | NSC-6255 | SCHEMBL12353 | Q27291091 | W-108936 | CHEBI:167079 | DTXSID2051500 | 1-Methoxy-3-methylbenz

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751383
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751383
• Canonical Smiles: CC1=CC(=CC=C1)OC
• IUPAC Name: 1-methoxy-3-methylbenzene
• InChIKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
• Isomeric SMILES: CC1=CC(=CC=C1)OC
• WGK Germany: 3
• RTECS: BZ8778000
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 122.17
• Beilstein: 907023
• Reaxy-Rn: 907023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907023&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Toluenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Toluene - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol and insoluble in water.
• Refractive Index: 1.513
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 54°C
• Boil Point(°C): 175-176 °C
• Molecular Weight: 122.160 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• 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. Kang Yuan, Hao Li, Rui Zuo, Baiqin Gan, Chengjia Xiong.  (2023)  Highly Sensitive Detection of Isomers through Dynamic Reflection Spectroscopy Based on Simple Amorphous Photonic Crystals.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.3c04812]