2,6-Dimethylanisole - ≥98%(GC) , CAS No.1004-66-6

CAS: 1004-66-6 Cat. No.: D155523 Molecular Weight: 136.19 Beilstein Registry Number: 6485

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-123427 | FT-0610697 | DTXSID40143248 | 2-Methoxy-1,3-dimethylbenzene | F20859 | SY048974 | 2-Methoxy-1,3-dimethylbenzene # | 2,6-Dimethylanisole | 2,6-dimethyl anisole | SCHEMBL145464 | NSC62672 | NSC-62672 | AI3-21152 | MFCD00008380 | NSC 62672 | W

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2,6-Dimethylanisole is used as a pharmaceutical intermediate. Methoxymetacyclophanes is prepared from 2,6-dimethylanisole.

Specifications

Synonyms

EN300-123427 | FT-0610697 | DTXSID40143248 | 2-Methoxy-1, 3-dimethylbenzene | F20859 | SY048974 | 2-Methoxy-1, 3-dimethylbenzene # | 2, 6-Dimethylanisole | 2, 6-dimethyl anisole | SCHEMBL145464 | NSC62672 | NSC-62672 | AI3-21152 | MFCD00008380 | NSC 62672 | W

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183726
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183726
• Canonical Smiles: CC1=C(C(=CC=C1)C)OC
• IUPAC Name: 2-methoxy-1,3-dimethylbenzene
• InChIKey: GFNZJAUVJCGWLW-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)OC
• Molecular Weight: 136.19
• Beilstein: 6485
• Reaxy-Rn: 1858509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1858509&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: m-Xylenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - M-xylene - Xylene - Methoxybenzene - Anisole - 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: air sensitive
• Refractive Index: 1.5
• Flash Point(°F): 152.6 °F
• Flash Point(°C): 67°C(lit.)
• Boil Point(°C): 182°C
• Molecular Weight: 136.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.900
• 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