1,4-Diethoxybenzene - ≥98%(GC) , CAS No.122-95-2

CAS: 122-95-2 Cat. No.: D155736 Molecular Weight: 166.22

GRADE & PURITY ≥98%(GC)

Synonyms

NSC 2113 | AI3-09458 | C6Y51501JB | Benzene,4-diethoxy- | D0535 | FT-0606868 | DIETHOXYBENZENE, P- | 1,4-diethoxy-benzene | MFCD00015146 | p-Diethoxybenzene | A804998 | EINECS 204-585-5 | InChI=1/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H | B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 2113 | AI3-09458 | C6Y51501JB | Benzene, 4-diethoxy- | D0535 | FT-0606868 | DIETHOXYBENZENE, P- | 1, 4-diethoxy-benzene | MFCD00015146 | p-Diethoxybenzene | A804998 | EINECS 204-585-5 | InChI=1/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H, 3-4H2, 1-2H | B

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183901
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183901
• Canonical Smiles: CCOC1=CC=C(C=C1)OCC
• IUPAC Name: 1,4-diethoxybenzene
• InChIKey: VWGNFIQXBYRDCH-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H3
• Isomeric SMILES: CCOC1=CC=C(C=C1)OCC
• Molecular Weight: 166.22
• Reaxy-Rn: 2044373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044373&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Associated Targets(Human)

NQO1 Tchem Quinone reductase 1 (1746 Activities)

Discover Target: NQO1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 112 °C/6 mmHg
• Melt Point(°C): 70 °C
• Molecular Weight: 166.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 92.400
• 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. Jun-Li Yang, Yun-Han Yang, Yu-Peng Xun, Ke-Ke Wei, Jie Gu, Mei Chen, Li-Juan Yang.  (2019)  Novel Amino-pillar[5]arene as a Fluorescent Probe for Highly Selective Detection of Au3+ Ions.  ACS Omega,      [PMID:31681900] [10.1021/acsomega.9b02951]

2. Minlei Yin, Shiyin Huang, Yuxin Lin, Xuanjie Chen, Zhaoyang Qi, Jie Chen, Ting Qiu.  (2024)  Selective adsorption of aldehyde impurities from propylene oxide using perethylated pillar[5]arene enabled by spatial size matching effect.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129401]

3. Yiwei Zhao, Qiao Li, Lei Huang, Xilei Ye, Huaixia Chen, Xueping Dang.  (2025)  Diethoxy-pillar[5]arenes doped poly(deep eutectic solvent-co-ethylene glycol dimethacrylate) monolithic column: An efficient sorbent for pipette tip micro solid-phase extraction and sensitive determination of eight phthalate esters in baijiu.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.116004]