3,5-Dimethylanisole - ≥98%(GC) , CAS No.874-63-5

CAS: 874-63-5 Cat. No.: D155514 Formula: C₉H₁₂O Molecular Weight: 136.19 Beilstein Registry Number: 6(2)462 EC Number: 212-865-3

GRADE & PURITY ≥98%(GC)

Synonyms

3,5-Dimethylanisole, >=99% | UNII-GP3L97PZB8 | 1-Methoxy-3,5-dimethylbenzene | W-104021 | Z53835780 | SCHEMBL145855 | 1-methoxy-3,5-dimethyl-benzene | AI3-11303 | SCHEMBL13322156 | 3,5-Dimethylanisole | D2441 | NSC 406910 | A842223 | Benzene, 1-methoxy-3,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3,5-Dimethylanisole, >=99% | UNII-GP3L97PZB8 | 1-Methoxy-3,5-dimethylbenzene | W-104021 | Z53835780 | SCHEMBL145855 | 1-methoxy-3,5-dimethyl-benzene | AI3-11303 | SCHEMBL13322156 | 3,5-Dimethylanisole | D2441 | NSC 406910 | A842223 | Benzene, 1-methoxy-3,

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488184481

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184481

Canonical Smiles

CC1=CC(=CC(=C1)OC)C

IUPAC Name

1-methoxy-3,5-dimethylbenzene

InChIKey

JCHJBEZBHANKGA-UHFFFAOYSA-N

INCHI

1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3

Isomeric SMILES

CC1=CC(=CC(=C1)OC)C

WGK Germany

3

Molecular Weight

136.19

Beilstein

6(2)462

Reaxy-Rn

2040905

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040905&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

• Refractive Index: 1.51
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 65°C(lit.)
• Boil Point(°C): 193°C(lit.)
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.700
• 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