4-Methyl-2-hexanone - ≥95% , CAS No.105-42-0

CAS: 105-42-0 Cat. No.: M767478 Formula: C₇H₁₄O Peso molecolare: 114.18 Numero EC: 690-070-4

GRADE & PURITY ≥95%

Synonyms

4-methylhexan-2-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

4-methylhexan-2-one

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 528760736
• Sorrisi canonici: CCC(C)CC(=O)C
• IUPAC Name: 4-methylhexan-2-one
• InChIKey: XUPXMIAWKPTZLZ-UHFFFAOYSA-N
• INCHI: 1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3
• Isomeri SMILES: CCC(C)CC(=O)C
• Peso molecolare: 114.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: Oxygenated hydrocarbons

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

Proprietà chimiche e fisiche

• Peso molecolare: 114.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1