2-Ethylhexyl 3-Mercaptopropionate - ≥98% , CAS No.50448-95-8

CAS: 50448-95-8 Cat. No.: E156191 Formule: C₁₁H₂₂O₂S Poids moléculaire: 218.36 Numéro CE: 256-589-1

GRADE & PURITY ≥98%

Synonyms

(+/-)-2-ETHYLHEXYL 3-MERCAPTOPROPIONATE | 2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester | DTXSID30866151 | 11-[(tert-butoxycarbonyl)amino]undecanoic acid | Propanoic acid, 3-mercapto-, 2-ethylhexyl ester | FEMA NO. 4588 | UNII-OW5186THXB | 3-MERC

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

(+/-)-2-ETHYLHEXYL 3-MERCAPTOPROPIONATE | 2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester | DTXSID30866151 | 11-[(tert-butoxycarbonyl)amino]undecanoic acid | Propanoic acid, 3-mercapto-, 2-ethylhexyl ester | FEMA NO. 4588 | UNII-OW5186THXB | 3-MERC

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488186713
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186713
• Sourires canoniques: 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
• Isomères SMILES: CCCCC(CC)COC(=O)CCS
• Poids moléculaire: 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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water; Very soluble in Acetone,Ethanol,Toluene
• Sensibilité: Air Sensitive,Moisture Sensitive
• Indice de réfraction: 1.46
• Point d'éclair (°C): 125°C(lit.)
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50448-95-8, the molecular formula is C11H22O2S, and the molecular weight is 218.36 g/mol. InChIKey SUODCTNNAKSRHB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.