Ethyl Isobutyl Ketone - ≥98%(GC) , CAS No.623-56-3

CAS: 623-56-3 Cat. No.: E156458 Fórmula: C₇H₁₄O Peso molecular: 114.19 Beilstein Registry Number: 1(4)3328 Número CE: 210-801-9

GRAU & PUREZA ≥98%(GC)

Synonyms

ETHYL ISOBUTYL KETONE | Isobutyl ethyl ketone | D90471 | EINECS 210-801-9 | 884FC3YC2Q | Q27161395 | MFCD00009319 | AKOS009158853 | CHEBI:89209 | E0249 | Ethylisobutylketone | ethyl isobutylketone | LMFA12000088 | DTXSID90211360 | EN300-116921 | 5-Methyl-

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

ETHYL ISOBUTYL KETONE | Isobutyl ethyl ketone | D90471 | EINECS 210-801-9 | 884FC3YC2Q | Q27161395 | MFCD00009319 | AKOS009158853 | CHEBI:89209 | E0249 | Ethylisobutylketone | ethyl isobutylketone | LMFA12000088 | DTXSID90211360 | EN300-116921 | 5-Methyl-

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

504752277

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752277

Sorrisos canónicos

CCC(=O)CC(C)C

IUPAC Name

5-methylhexan-3-one

InChIKey

DXVYLFHTJZWTRF-UHFFFAOYSA-N

INCHI

1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

SMILES isoméricas

CCC(=O)CC(C)C

Peso molecular

114.19

Beilstein

1(4)3328

Reaxy-Rn

1699048

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699048&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: 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

Propriedades químicas e físicas

• Índice de refração: 1.4
• Ponto de inflamação (°F): 39°C(lit.)
• Ponto de inflamação (°C): 39°C(lit.)
• Ponto de ebulição (°C): 136°C
• Peso molecular: 114.190 g/mol
• XLogP3: 1.700
• 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: 74.500
• 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