4-Ethylcatechol - ≥95% , CAS No.1124-39-6

CAS: 1124-39-6 Cat. No.: E165960 Molecular Weight: 138.16 EC Number: 214-397-5

GRADE & PURITY ≥95%

Synonyms

4-Ethyl-1,2-benzenediol # | InChI=1/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 | ETHYLPYROCATECHOL, 4- | 3,4-Dihydroxyethylbenzene | 1,2-Benzenediol,4-ethyl- | FT-0668198 | AKOS016008639 | AMY19655 | J-002778 | 1-(2,5-Dimethoxy-4-iodophenyl)-2-ami

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Ethyl-1, 2-benzenediol # | InChI=1/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5, 9-10H, 2H2, 1H3 | ETHYLPYROCATECHOL, 4- | 3, 4-Dihydroxyethylbenzene | 1, 2-Benzenediol, 4-ethyl- | FT-0668198 | AKOS016008639 | AMY19655 | J-002778 | 1-(2, 5-Dimethoxy-4-iodophenyl)-2-ami

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184589
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184589
• Canonical Smiles: CCC1=CC(=C(C=C1)O)O
• IUPAC Name: 4-ethylbenzene-1,2-diol
• InChIKey: HFLGBNBLMBSXEM-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
• Isomeric SMILES: CCC1=CC(=C(C=C1)O)O
• WGK Germany: 3
• Molecular Weight: 138.16
• Reaxy-Rn: 2042062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042062&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 138.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 103.000
• 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. Shuang Zhao, Tong Bu, Kairong Yang, Zhihao Xu, Feier Bai, Kunyi He, Lihua Li, Li Wang.  (2021)  Immunochromatographic Assay Based on Polydopamine-Decorated Iridium Oxide Nanoparticles for the Rapid Detection of Salbutamol in Food Samples.  ACS Applied Materials & Interfaces,      [PMID:34106688] [10.1021/acsami.1c06724]

2. Shaolan Xu, Ganggang Zhang, Bolong Fang, Qirong Xiong, Hongwei Duan, Weihua Lai.  (2019)  Lateral Flow Immunoassay Based on Polydopamine-Coated Gold Nanoparticles for the Sensitive Detection of Zearalenone in Maize.  ACS Applied Materials & Interfaces,      [PMID:31389683] [10.1021/acsami.9b08789]