Benzyl methyl ether - ≥99% , CAS No.538-86-3

CAS: 538-86-3 Cat. No.: B103161 Molecular Weight: 122.16 Beilstein Registry Number: 6(4)2229 EC Number: 208-705-7

GRADE & PURITY ≥99%

Synonyms

MS-20699 | SY049310 | DTXSID5060227 | InChI=1/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H | UNII-F22RLS78BD | NSC8058 | NSC-8058 | A829814 | EINECS 208-705-7 | BBL011461 | METHOXYMETHYLBENZENE | benzylmethyl ether | B0424 | Q27277530 | Benzylmethylether | EN

Storage

Room temperature

Shipped In

Normal

Overview

Benzyl methyl ether is used to produce benzaldehyde.  It is used as perfuming agents.

Specifications

Synonyms

MS-20699 | SY049310 | DTXSID5060227 | InChI=1/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H, 7H2, 1H | UNII-F22RLS78BD | NSC8058 | NSC-8058 | A829814 | EINECS 208-705-7 | BBL011461 | METHOXYMETHYLBENZENE | benzylmethyl ether | B0424 | Q27277530 | Benzylmethylether | EN

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181204
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181204
• Canonical Smiles: COCC1=CC=CC=C1
• IUPAC Name: methoxymethylbenzene
• InChIKey: GQKZBCPTCWJTAS-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• Isomeric SMILES: COCC1=CC=CC=C1
• WGK Germany: 3
• UN Number: 3271
• Molecular Weight: 122.16
• Beilstein: 6(4)2229
• Reaxy-Rn: 1099242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099242&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: Soluble in ether, alcohol, insoluble in water.
• Refractive Index: 1.502
• Flash Point(°F): 127.4 °F
• Flash Point(°C): 56°C
• Boil Point(°C): 173-175（345.2 °F）
• Melt Point(°C): -53°C
• Molecular Weight: 122.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• 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: 65.000
• 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

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]