2-Chloroethyl stearate - ≥95% , CAS No.1119-75-1

CAS: 1119-75-1 Cat. No.: C694352 Formula: C₂₀H₃₉ClO₂ Molecular Weight: 347 PubChem CID: 70707

GRADE & PURITY ≥95%

Synonyms

Octadecanoic acid | 2-chloroethyl ester | 2-chloroethyl stearate

Storage

Room temperature

Specifications

Synonyms

Octadecanoic acid | 2-chloroethyl ester | 2-chloroethyl stearate

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCl

IUPAC Name

2-chloroethyl octadecanoate

InChIKey

QLBIYHGOHHPBCC-UHFFFAOYSA-N

INCHI

1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h2-19H2,1H3

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCl

PubChem CID

70707

Molecular Weight

347

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemical and Physical Properties

• Molecular Weight: 347.000 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 346.264 Da
• Monoisotopic Mass: 346.264 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 244.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1119-75-1, the molecular formula is C20H39ClO2, and the molecular weight is 347 g/mol. InChIKey QLBIYHGOHHPBCC-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.