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

CAS: 623-56-3 Cat. No.: E156458 분자식: C₇H₁₄O 분자량: 114.19 Beilstein Registry Number: 1(4)3328 EC 번호: 210-801-9

등급 & 순도 ≥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

사양

동의어

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-

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

504752277

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCC(=O)CC(C)C

분자량

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
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.4
• 발화점(°F): 39°C(lit.)
• 발화점(°C): 39°C(lit.)
• 끓는점(°C): 136°C
• 분자량: 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