(Ethylthio)acetone - ≥95% , CAS No.20996-62-7

CAS: 20996-62-7 Cat. No.: E665107 분자식: C₅H₁₀OS 분자량: 118.20 EC 번호: 244-143-9 PubChem CID: 88750

등급 & 순도 ≥95%

Storage

Room temperature

Shipped In

Normal

사양

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

CCSCC(=O)C

IUPAC Name

(Ethylthio)acetone

InChIKey

ZKDXKBIOEVBFGV-UHFFFAOYSA-N

INCHI

1S/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3

이성체 SMILES

CCSCC(=O)C

대체 CAS

20996-62-7

PubChem CID

88750

NSC 번호

100147

분자량

118.20

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: Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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: 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

화학 및 물리적 특성

• 굴절률: 1.4720
• 발화점(°C): 52℃(125°F）
• 끓는점(°C): 170-172℃
• 분자량: 118.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.045 Da
• Monoisotopic Mass: 118.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.100
• 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