hexyl 2-oxoacetate

• ChemBase ID: 169977
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)C(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)C=O
• InChI: InChI=1S/C8H14O3/c1-2-3-4-5-6-11-8(10)7-9/h7H,2-6H2,1H3
• InChIKey: SSVITZDGXXOBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-oxoacetate
• IUPAC Traditional name: hexyl 2-oxoacetate
• Synonyms: Glyoxylsaeure-n-hexylester; Oxo-acetic Acid Hexyl Ester; Hexyl Glyoxylate

Database IDs

• CAS Number: 52709-43-0
• PubChem SID: 162264109
• PubChem CID: 22164362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4585886
• LogD (pH = 7.4): 2.4585886
• Log P: 2.4585886
• Molar Refractivity: 41.3447 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H296500

A glyoxylic ester, useful precursor in the synthesis of novel low molecular weight metalloporphyrins.

REFERENCES

• Trova, M.P., et al.: Bioorg. Med. Chem, 11, 2695 (2003)