Ethyl stearate - ≥99% , CAS No.111-61-5

CAS: 111-61-5 Cat. No.: E112696 Fórmula: CH₃(CH₂)₁₆COOC₂H₅ Peso molecular: 312.53 Beilstein Registry Number: 1788183 Número CE: 203-887-4

GRAU & PUREZA ≥99%

Synonyms

Ethyl stearate, >=99% (capillary GC) | SCHEMBL24287 | Ethyl octadecanoate | QSPL 080 | Ethyl n-octadecanoate | HMS3650O05 | LMFA07010883 | Dicyclohexylammonium sulphate | J-002604 | MFCD00009006 | ETHYL OCTADECANOATE [FHFI] | ETHYL STEARATE [USP-RS] | eth

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

Ethyl stearate, >=99% (capillary GC) | SCHEMBL24287 | Ethyl octadecanoate | QSPL 080 | Ethyl n-octadecanoate | HMS3650O05 | LMFA07010883 | Dicyclohexylammonium sulphate | J-002604 | MFCD00009006 | ETHYL OCTADECANOATE [FHFI] | ETHYL STEARATE [USP-RS] | eth

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

488180699

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180699

Sorrisos canónicos

CCCCCCCCCCCCCCCCCC(=O)OCC

IUPAC Name

ethyl octadecanoate

InChIKey

MVLVMROFTAUDAG-UHFFFAOYSA-N

INCHI

1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

SMILES isoméricas

CCCCCCCCCCCCCCCCCC(=O)OCC

WGK Alemanha

2

RTECS

WI3600000

Peso molecular

312.53

Beilstein

1788183

Reaxy-Rn

1788183

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1788183&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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 - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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: long-chain fatty acid ethyl ester

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

Propriedades químicas e físicas

• Solubilidade: Insoluble in water, soluble in alcohol and ether.
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): >110℃
• Ponto de ebulição (°C): 213-215°C
• Ponto de fusão (°C): 33-35°C
• Peso molecular: 312.500 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 18
• Exact Mass: 312.303 Da
• Monoisotopic Mass: 312.303 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 226.000
• 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