(E)-1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene - ≥98%(GC) , CAS No.92666-21-2

CAS: 92666-21-2 Cat. No.: E405559 Molecular Weight: 254.33

GRADE & PURITY ≥98%(GC)

Synonyms

B1441 | EINECS 204-370-6 | Benzyl alcohol, ether with isoeugenol | 2-Methoxy-1-(phenylmethoxy)-4-(1E)-1-propen-1-ylbenzene | Benzene, 1-(benzyloxy)-2-methoxy-4-propenyl- | Benzyl 2-methoxy-4-propenylphenyl ether | D88810 | MFCD00026985 | Benzyl 2-methoxy-

Storage

Room temperature

Specifications

Synonyms

B1441 | EINECS 204-370-6 | Benzyl alcohol, ether with isoeugenol | 2-Methoxy-1-(phenylmethoxy)-4-(1E)-1-propen-1-ylbenzene | Benzene, 1-(benzyloxy)-2-methoxy-4-propenyl- | Benzyl 2-methoxy-4-propenylphenyl ether | D88810 | MFCD00026985 | Benzyl 2-methoxy-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
• IUPAC Name: 2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
• InChIKey: YKSSSKBJDZDZTD-XVNBXDOJSA-N
• INCHI: 1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
• Isomeric SMILES: C/C=C/C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
• RTECS: CY8225000
• Molecular Weight: 254.33
• Reaxy-Rn: 14384328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14384328&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: Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Styrene - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 59 °C
• Molecular Weight: 254.320 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 254.131 Da
• Monoisotopic Mass: 254.131 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1