Methyl isoeugenol - ≥98%(GC), Mixture of cis and trans isomers , CAS No.93-16-3

CAS: 93-16-3 Cat. No.: M101498 Peso molecular: 178.23 Número EC: 202-224-6

GRADE & PURITY ≥98%(GC), Mixture of cis and trans isomers

Synonyms

DTXCID4031194 | FEMA NO. 2476, E- | 1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene | AS-56928 | Isomethyleugenol | (E)-1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE | 1-(3,4-Dimethoxyphenyl)-1-propene | BENZENE,1,2-DIMETHOXY,4-PROPENYL ISOEUGENOL,METHYL ETHER | W-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXCID4031194 | FEMA NO. 2476, E- | 1, 2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene | AS-56928 | Isomethyleugenol | (E)-1, 2-DIMETHOXY-4-(1-PROPENYL)BENZENE | 1-(3, 4-Dimethoxyphenyl)-1-propene | BENZENE, 1, 2-DIMETHOXY, 4-PROPENYL ISOEUGENOL, METHYL ETHER | W-1

Especificaciones y pureza

≥98%(GC), Mixture of cis and trans isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504759637
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759637
• Sonrisas canónicas: CC=CC1=CC(=C(C=C1)OC)OC
• IUPAC Name: 1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene
• InChIKey: NNWHUJCUHAELCL-SNAWJCMRSA-N
• INCHI: 1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+
• Isómeros SMILES: C/C=C/C1=CC(=C(C=C1)OC)OC
• WGK Alemania: 2
• RTECS: CZ7000000
• Peso molecular: 178.23
• Reaxy-Rn: 880472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=880472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Styrene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: isomethyleugenol

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

Objetivos asociados (humanos)

A549 (127892 Activities)

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KB (17409 Activities)

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Objetivos asociados (no humanos)

Saccharomyces cerevisiae (19171 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.569
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 262-264°C
• Punto de fusión (°C): 98-100°C
• Peso molecular: 178.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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

Referencias

1. Guangping Xia, Guihua Ruan, Yipeng Huang, Haoyun Hu, Shi Yu, Bingmei Lai, Zhenyu Li, Yun Zhang, Ningli Tang.  (2023)  Highly efficient enrichment of eugenol anesthetics in aquatic products using magnetic nanospheres decorated covalent organic framework microflowers.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109362]

2. Jianbin Ju, Yuji Ruan, Huifeng Deng, Xiaowen Huang, Guihua Ruan, Yipeng Huang.  (2025)  Facile synthesis of thiocyano-functionalized dendritic mesoporous silica spheres for efficient extraction of eugenol anesthetics from aquatic products.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113078]