1-Phenyl-1-cyclohexanecarboxylic Acid - ≥95% , CAS No.1135-67-7

CAS: 1135-67-7 Cat. No.: P160685 Fórmula: C₁₃H₁₆O₂ Peso molecular: 204.27 Número EC: 214-495-8 PubChem CID: 70817

GRADE & PURITY ≥95%

Synonyms

A803070 | Cyclohexanecarboxylic acid, 1-phenyl- | QXXHHHWXFHPNOS-UHFFFAOYSA- | AKOS000345165 | 1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID | Cyclohexanecarboxylicacid,1-phenyl- | TS-02903 | 1-phenyl-1-cyclohexane carboxylic acid | DTXSID50150428 | 1-Phenylcyclo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A803070 | Cyclohexanecarboxylic acid, 1-phenyl- | QXXHHHWXFHPNOS-UHFFFAOYSA- | AKOS000345165 | 1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID | Cyclohexanecarboxylicacid,1-phenyl- | TS-02903 | 1-phenyl-1-cyclohexane carboxylic acid | DTXSID50150428 | 1-Phenylcyclo

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 528754762
• Sonrisas canónicas: C1CCC(CC1)(C2=CC=CC=C2)C(=O)O
• IUPAC Name: 1-phenylcyclohexane-1-carboxylic acid
• InChIKey: QXXHHHWXFHPNOS-UHFFFAOYSA-N
• INCHI: 1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
• Isómeros SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)O
• PubChem CID: 70817
• Peso molecular: 204.27
• Reaxy-Rn: 1683189

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 123 °C
• Peso molecular: 204.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 223.000
• 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. Haojie Hu, Shuofan Li, Yuanfeng Wang, Ruochen Yang, Jianxun Wu, Weilai Zhang, Chen He, Han Li, Yahe Zhang, Di Zhu, Quan Shi.  (2024)  Molecular characterization of petroleum acids from diverse geological origins via n-Butylsilane reduction.  FUEL,      [PMID:] [10.1016/j.fuel.2024.132429]