2-Ethylhexyl 3-Mercaptopropionate - ≥95% , CAS No.50448-95-8

CAS: 50448-95-8 Cat. No.: E1525600 분자식: C₁₁H₂₂O₂S 분자량: 218.36 EC 번호: 256-589-1

GRADE & PURITY ≥95%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: CCCCC(CC)COC(=O)CCS
• IUPAC Name: 2-ethylhexyl 3-sulfanylpropanoate
• InChIKey: SUODCTNNAKSRHB-UHFFFAOYSA-N
• INCHI: 1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
• 이성체 SMILES: CCCCC(CC)COC(=O)CCS
• 분자량: 218.36
• Reaxy-Rn: 1862038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862038&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• 용해성: Insoluble in water; Very soluble in Acetone,Ethanol,Toluene
• 감도: Air Sensitive,Moisture Sensitive
• 굴절률: 1.46
• 발화점(°C): 125°C(lit.)
• 분자량: 218.360 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 218.134 Da
• Monoisotopic Mass: 218.134 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 148.000
• 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