2,3,6-Trimethylphenol - ≥98%(GC) , CAS No.2416-94-6

CAS: 2416-94-6 Cat. No.: T162267 Molecular Weight: 136.19 EC Number: 219-330-3 PubChem CID: 17016

GRADE & PURITY ≥98%(GC)

Synonyms

1-Hydroxy-2,3,6-trimethylbenzene | 3-Hydroxypseudocumene

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Hydroxy-2, 3, 6-trimethylbenzene | 3-Hydroxypseudocumene

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182327
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182327
• Canonical Smiles: CC1=C(C(=C(C=C1)C)O)C
• IUPAC Name: 2,3,6-trimethylphenol
• InChIKey: QQOMQLYQAXGHSU-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
• Isomeric SMILES: CC1=C(C(=C(C=C1)C)O)C
• PubChem CID: 17016
• Molecular Weight: 136.19
• Reaxy-Rn: 2042207

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: Meta cresols 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - M-cresol - 1-hydroxy-4-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 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
• Boil Point(°C): 120°C/11mmHg(lit.)
• Melt Point(°C): 62 °C
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• 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: 111.000
• 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. Zhang Xubin, Hao Zhencheng, Yang Chaoqun, Ahishakiye Rosine, Wang Fumin.  (2018)  Preparation of Vitamin E Intermediate from an Inexpensive Substrate by Selective Oxidation of Pseudocumene in HCOOH–H2O2 System.  TRANSACTIONS OF TIANJIN UNIVERSITY,  24  (3): (263-271).  [PMID:] [10.1007/s12209-017-0113-7]

2. Ao Nan Lai, Dong Guo, Chen Xiao Lin, Qiu Gen Zhang, Ai Mei Zhu, Mei Ling Ye, Qing Lin Liu.  (2016)  Enhanced performance of anion exchange membranes via crosslinking of ion cluster regions for fuel cells.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2016.07.043]