5-Methyl-2-octanone - ≥80%(GC) , CAS No.58654-67-4

CAS: 58654-67-4 Cat. No.: M158727 Fórmula: C₉H₁₈O Peso molecular: 142.24 Número CE: 261-382-4

GRAU & PUREZA ≥80%(GC)

Synonyms

5-Methyl-2-octanone | NCGC00356971-01 | Methyl 3-methylhexyl ketone | MFCD00059414 | D91303 | M0278 | CAS-58654-67-4 | EINECS 261-382-4 | Q27294006 | EN300-1866301 | Tox21_303922 | 5-Methyloctan-2-one | 5-PHENYL-PENT-2-EN-4-YNOICACIDMETHYLESTER | BRN 1746

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

5-Methyl-2-octanone | NCGC00356971-01 | Methyl 3-methylhexyl ketone | MFCD00059414 | D91303 | M0278 | CAS-58654-67-4 | EINECS 261-382-4 | Q27294006 | EN300-1866301 | Tox21_303922 | 5-Methyloctan-2-one | 5-PHENYL-PENT-2-EN-4-YNOICACIDMETHYLESTER | BRN 1746

Especificações e pureza

≥80%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥80%(GC)

Nomes e identificadores

Sorrisos canónicos

CCCC(C)CCC(=O)C

IUPAC Name

5-methyloctan-2-one

InChIKey

UPVLGOPSYZTLGB-UHFFFAOYSA-N

INCHI

1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3

SMILES isoméricas

CCCC(C)CCC(=O)C

RTECS

RH1535000

Número UN

1224

Grupo de embalagem

III

Peso molecular

142.24

Reaxy-Rn

1746333

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1746333&ln=

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
• Descrição: 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: 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

Propriedades químicas e físicas

• Índice de refração: 1.42
• Ponto de inflamação (°C): 58 °C
• Ponto de ebulição (°C): 102°C/50mmHg(lit.)
• Peso molecular: 142.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 142.136 Da
• Monoisotopic Mass: 142.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 96.900
• 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