2,3,5-Trimethylphenol - ≥98% , CAS No.697-82-5

CAS: 697-82-5 Cat. No.: T104238 Molecular Weight: 136.19 Beilstein Registry Number: 2042210 EC Number: 211-806-9 PubChem CID: 12769

GRADE & PURITY ≥98%

Synonyms

1S1061ZBQ1 | CCG-302509 | STR04504 | 2,3,5-TRIMETHYLPHENOL | 2,3,5-trimethyl-phenol | MFCD00002228 | AC-10653 | 2,3,5-Trimethylphenol, PESTANAL(R), analytical standard | NSC 5296 | W-104590 | A836645 | CAS-697-82-5 | InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

1S1061ZBQ1 | CCG-302509 | STR04504 | 2, 3, 5-TRIMETHYLPHENOL | 2, 3, 5-trimethyl-phenol | MFCD00002228 | AC-10653 | 2, 3, 5-Trimethylphenol, PESTANAL(R), analytical standard | NSC 5296 | W-104590 | A836645 | CAS-697-82-5 | InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181736
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181736
• Canonical Smiles: CC1=CC(=C(C(=C1)O)C)C
• IUPAC Name: 2,3,5-trimethylphenol
• InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)O)C)C
• WGK Germany: 3
• PubChem CID: 12769
• UN Number: 2430
• Molecular Weight: 136.19
• Beilstein: 2042210
• Reaxy-Rn: 2042210

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 1-hydroxy-2-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 - 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 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: phenols

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

• Solubility: Insoluble in water; Degree of Solubility in water: 762 mg/l 25 °C; Soluble in Methanol
• Sensitivity: Light sensitive.
• Boil Point(°C): 233°C
• Melt Point(°C): 95-96°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. Xiangchun Yang, Xiufeng Lang, Wenjian Dong, Liangmin Yu, Guobo Chen, Xia Li.  (2023)  Experimental and theoretical investigations on the inhibition of mild steel corrosion by capsaicin derivatives in hydrochloric acid.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2023.135341]

2. Tinghao Jia, Si Gong, Lun Pan, Chuan Deng, Ji-Jun Zou, Xiangwen Zhang.  (2019)  Impact of deep hydrogenation on jet fuel oxidation and deposition.  FUEL,      [PMID:] [10.1016/j.fuel.2019.116843]