4-Methylcyclohexanone - ≥98% , CAS No.589-92-4

CAS: 589-92-4 Cat. No.: M106719 Summenformel: C₇H₁₂O Molekulargewicht: 112.17 Beilstein Registry Number: 506746 EG-Nummer: 209-665-3

QUALITÄT & REINHEIT ≥98%

Synonyms

EINECS 209-665-3 | M0199 | STL163959 | p-methylcyclohexanone | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-cyclohexanone | UNII-0L1R78K79S | 4-Methyl-1-oxocyclohexane | 4-methyl-cyclohexan-1-one | 4-methylcyclohexan-1-one | J-515780 | AKOS000118729 | E

Storage

Room temperature

Shipped In

FedEx DG Service

Übersicht

Product Application
4-Methylcyclohexanone was used in the synthesis of the pinguisane-type sesquiterpenoid acutifolone A, in racemic form. It is used as intermediates of CCNU and it can be also be used as a solvent.

Spezifikationen

Synonyme

EINECS 209-665-3 | M0199 | STL163959 | p-methylcyclohexanone | BRN 0506746 | PS-5543 | Q22138343 | 4-Methyl-1-cyclohexanone | UNII-0L1R78K79S | 4-Methyl-1-oxocyclohexane | 4-methyl-cyclohexan-1-one | 4-methylcyclohexan-1-one | J-515780 | AKOS000118729 | E

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488181371

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181371

Kanonisches Lächeln

CC1CCC(=O)CC1

IUPAC Name

4-methylcyclohexan-1-one

InChIKey

VGVHNLRUAMRIEW-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

Isomere SMILES

CC1CCC(=O)CC1

WGK Deutschland

1

RTECS

GW1750200

UN-Nummer

2297

Molekulargewicht

112.17

Beilstein

506746

Reaxy-Rn

506746

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506746&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: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - 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

• Löslichkeit: Not miscible in water.Soluble in ether and alcohol
• Brechungsindex: 1.4443
• Flammpunkt (°F): 118.4 °F
• Flammpunkt (°C): 48℃
• Siedepunkt (°C): 169-171°C
• Schmelzpunkt (°C): -41℃
• Molekulargewicht: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.600
• 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