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

CAS: 589-92-4 Cat. No.: M106719 分子式: C₇H₁₂O 分子量: 112.17 Beilstein Registry Number: 506746 EC番号: 209-665-3

グレード＆純度 ≥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

概要

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.

仕様

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥98%

名前と識別子

パブケム・シド

488181371

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

CC1CCC(=O)CC1

WGKドイツ

1

RTECS

GW1750200

UN番号

2297

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Not miscible in water.Soluble in ether and alcohol
• 屈折率: 1.4443
• 引火点（°F）: 118.4 °F
• 引火点（°C）: 48℃
• 沸点（°C）: 169-171°C
• 融点（°C）: -41℃
• 分子量: 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