ethyl 2-oxohexanoate - ≥97% , CAS No.5753-96-8

CAS: 5753-96-8 Cat. No.: E176836 Formule: C₈H₁₄O₃ Poids moléculaire: 158.197 Numéro CE: 962-756-6

GRADE & PURITY ≥97%

Synonyms

AM85828 | DTXSID90437028 | 8CHS2NK8NX | FT-0650158 | Hexanoic acid, 2-oxo-, ethyl ester | MFCD09952021 | WRQGPGZATPOHHX-UHFFFAOYSA-N | PB13106 | ETHYL ALPHA-KETOCAPROATE | 2-OXOHEXANOIC ACID ETHYL ESTER | 2-oxo-hexanoic acid ethyl ester | EN300-114756 | A

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AM85828 | DTXSID90437028 | 8CHS2NK8NX | FT-0650158 | Hexanoic acid, 2-oxo-, ethyl ester | MFCD09952021 | WRQGPGZATPOHHX-UHFFFAOYSA-N | PB13106 | ETHYL ALPHA-KETOCAPROATE | 2-OXOHEXANOIC ACID ETHYL ESTER | 2-oxo-hexanoic acid ethyl ester | EN300-114756 | A

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CCCCC(=O)C(=O)OCC

IUPAC Name

ethyl 2-oxohexanoate

InChIKey

WRQGPGZATPOHHX-UHFFFAOYSA-N

INCHI

1S/C8H14O3/c1-3-5-6-7(9)8(10)11-4-2/h3-6H2,1-2H3

Isomères SMILES

CCCCC(=O)C(=O)OCC

Poids moléculaire

158.197

Reaxy-Rn

1099498

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099498&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: Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Keto acid - Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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

• Poids moléculaire: 158.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 5753-96-8, the molecular formula is C8H14O3, and the molecular weight is 158.197 g/mol. InChIKey WRQGPGZATPOHHX-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.