ethyl 7-oxoheptanoate

• ChemBase ID: 294947
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)CCCCCC=O
• Canonical SMILES: O=CCCCCCC(=O)OCC
• InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8-10/h8H,2-7H2,1H3
• InChIKey: SQOMZPCAODNNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-oxoheptanoate
• IUPAC Traditional name: ethyl 7-oxoheptanoate
• Synonyms: Heptanoic acid, 7-oxo-, ethyl ester

Database IDs

• CAS Number: 3990-05-4
• PubChem SID: 180680478
• PubChem CID: 77609

CALCULATED PROPERTIES

• Acid pKa: 17.779106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2793088
• LogD (pH = 7.4): 1.2793088
• Log P: 1.2793088
• Molar Refractivity: 45.9323 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 96%