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

CAS: 697-82-5 Cat. No.: T104238 Peso molecular: 136.19 Beilstein Registry Number: 2042210 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181736
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181736
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=CC(=C(C(=C1)O)C)C
• WGK Alemania: 3
• PubChem CID: 12769
• Número ONU: 2430
• Peso molecular: 136.19
• Beilstein: 2042210
• Reaxy-Rn: 2042210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Degree of Solubility in water: 762 mg/l 25 °C; Soluble in Methanol
• Sensibilidad: Light sensitive.
• Punto de ebullición (°C): 233°C
• Punto de fusión (°C): 95-96°C
• Peso molecular: 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

Referencias

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]