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

CAS: 623-56-3 Cat. No.: E156458 分子式: C₇H₁₄O 分子量: 114.19 Beilstein Registry Number: 1(4)3328 EC番号: 210-801-9

グレード＆純度 ≥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

仕様

同義語

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-

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

504752277

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

CCC(=O)CC(C)C

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds

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

化学的性質と物理的性質

• 屈折率: 1.4
• 引火点（°F）: 39°C(lit.)
• 引火点（°C）: 39°C(lit.)
• 沸点（°C）: 136°C
• 分子量: 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