Ethyl 3-acetoxyhexanoate - ≥98% , CAS No.21188-61-4

CAS: 21188-61-4 Cat. No.: E156521 Formule: C₁₀H₁₈O₄ Poids moléculaire: 202.25 Numéro CE: 244-263-1

GRADE & PURITY ≥98%

Synonyms

DTXSID30275860 | UYBMIHNGXIOMAW-UHFFFAOYSA-N | Hexanoic acid, 3-(acetyloxy)-, ethyl ester | 3-Acetoxyhexanoic Acid Ethyl Ester | SCHEMBL8862332 | EINECS 244-263-1 | E1014 | Ethyl 3-acetoxyhexanoate | MFCD00792508 | ethyl 3-acetyloxyhexanoate | Hexanoic ac

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

DTXSID30275860 | UYBMIHNGXIOMAW-UHFFFAOYSA-N | Hexanoic acid, 3-(acetyloxy)-, ethyl ester | 3-Acetoxyhexanoic Acid Ethyl Ester | SCHEMBL8862332 | EINECS 244-263-1 | E1014 | Ethyl 3-acetoxyhexanoate | MFCD00792508 | ethyl 3-acetyloxyhexanoate | Hexanoic ac

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CCCC(CC(=O)OCC)OC(=O)C

IUPAC Name

ethyl 3-acetyloxyhexanoate

InChIKey

UYBMIHNGXIOMAW-UHFFFAOYSA-N

INCHI

1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3

Isomères SMILES

CCCC(CC(=O)OCC)OC(=O)C

Poids moléculaire

202.25

Reaxy-Rn

1774728

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1774728&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: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.42
• Point d'éclair (°C): 82 °C
• Point d'ébullition (°C): 116°C/14mmHg(lit.)
• Poids moléculaire: 202.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 202.121 Da
• Monoisotopic Mass: 202.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 189.000
• 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 in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 21188-61-4, the molecular formula is C10H18O4, and the molecular weight is 202.25 g/mol. InChIKey UYBMIHNGXIOMAW-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.