2-Ethyl-6-methylphenol - Moligand™, ≥98%(GC) , CAS No.1687-64-5

CAS: 1687-64-5 Cat. No.: E156227 Molecular Weight: 136.19 EC Number: 681-418-6

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

3-Ethyl-2-hydroxytoluene | AKOS022181433 | CHEBI:196448 | Phenol, 2-ethyl-6-methyl- | PHENOL,2-ETHYL-6-METHYL- | 1-N-(3,5-DIFLUOROPHENYL)-PIPERIDIN-4-ONE | E1185 | FT-0633771 | MFCD00962292 | HY-W089538 | 359WUC62RI | 2-ethyl-6-methyl phenol | SCHEMBL2634

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-Ethyl-6-methylphenol, an alkylphenol, is isolated form the tumorigenic neutral subfraction of cigarette smoke condensate. 2-Ethyl-6-methylphenol exhibits insecticidal and bactericidal activities.

Specifications

Synonyms

3-Ethyl-2-hydroxytoluene | AKOS022181433 | CHEBI:196448 | Phenol, 2-ethyl-6-methyl- | PHENOL,2-ETHYL-6-METHYL- | 1-N-(3,5-DIFLUOROPHENYL)-PIPERIDIN-4-ONE | E1185 | FT-0633771 | MFCD00962292 | HY-W089538 | 359WUC62RI | 2-ethyl-6-methyl phenol | SCHEMBL2634

Specifications & Purity

Moligand™, ≥98%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190015
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190015
• Canonical Smiles: CCC1=CC=CC(=C1O)C
• IUPAC Name: 2-ethyl-6-methylphenol
• InChIKey: CIRRFAQIWQFQSS-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
• Isomeric SMILES: CCC1=CC=CC(=C1O)C
• Molecular Weight: 136.19
• Reaxy-Rn: 1932628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932628&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Toluenes 1-hydroxy-4-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Toluene - 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 ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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

• Sensitivity: air sensitive
• Refractive Index: 1.53
• Flash Point(°C): 91 °C
• Boil Point(°C): 214°C(lit.)
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• 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. Xiaopeng Shi, Haotong Lin, Qi Ouyang, guanqun luo, Xianghong Lu, Jianbing Ji, Kaige Wang.  (2025)  Biochemical to enable Biorefinery: A case study of polyphenols extraction from Bio-oil for Utilization as Biodiesel Antioxidants.  GREEN CHEMISTRY,      [PMID:] [10.1039/D5GC00184F]