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

CAS: 24463-41-0 Cat. No.: M192272 Summenformel: C₈H₁₂O₃ Molekulargewicht: 156.18 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528754639

Kanonisches Lächeln

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)

Isomere SMILES

CC1(CCC(=O)CC1)C(=O)O

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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