1-Methyl-4-oxocyclohexanecarboxylic acid - ≥97% , CAS No.24463-41-0

CAS: 24463-41-0 Cat. No.: M192272 Molecular Weight: 156.18 EC Number: 869-663-9

GRADE & PURITY ≥97%

Synonyms

methyl 4-oxocyclohexanecarboxylic acid | Z1255438161 | 1-Methyl-4-oxocyclohexane-1-carboxylic acid | PB48332 | AKOS016011182 | SCHEMBL2311457 | YRFRXDSPVDAITF-UHFFFAOYSA-N | 1-methyl-4-oxocyclohexanecarboxylic acid | 1-methyl-4-oxo-cyclohexanecarboxylic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 4-oxocyclohexanecarboxylic acid | Z1255438161 | 1-Methyl-4-oxocyclohexane-1-carboxylic acid | PB48332 | AKOS016011182 | SCHEMBL2311457 | YRFRXDSPVDAITF-UHFFFAOYSA-N | 1-methyl-4-oxocyclohexanecarboxylic acid | 1-methyl-4-oxo-cyclohexanecarboxylic a

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CCC(=O)CC1)C(=O)O
• IUPAC Name: 1-methyl-4-oxocyclohexane-1-carboxylic acid
• InChIKey: YRFRXDSPVDAITF-UHFFFAOYSA-N
• INCHI: 1S/C8H12O3/c1-8(7(10)11)4-2-6(9)3-5-8/h2-5H2,1H3,(H,10,11)
• Isomeric SMILES: CC1(CCC(=O)CC1)C(=O)O
• Molecular Weight: 156.18
• Reaxy-Rn: 2690745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690745&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

• Molecular Weight: 156.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.079 Da
• Monoisotopic Mass: 156.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• 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. Baohong Li, Zichao Chen, Zhenyong Zhang, Hui Liu, Dongli Han, Haolin Yang, Zhen Zhang.  (2023)  Zuogui Pill Disrupt the Malignant Cycle in Breast Cancer Bone Metastasis through the Piezo1-Notch-1-GPX4 Pathway and Active Molecules Fishing.  PHYTOMEDICINE,      [PMID:38103318] [10.1016/j.phymed.2023.155257]

2. Junyu Qian, Haotian Qin, Peijie Zeng, Jiaming Hou, Xiaoshan Mo, Gang Shen, Hui Zeng, Wentai Zhang, Yingqi Chen, Guojiang Wan.  (2023)  Metal-organic Zn-zoledronic acid and 1-hydroxyethylidene-1,1-diphosphonic acid nanostick-mediated zinc phosphate hybrid coating on biodegradable Zn for osteoporotic fracture healing implants.  Acta Biomaterialia,      [PMID:37196904] [10.1016/j.actbio.2023.05.020]