ethyl 2-acetylheptanoate

• ChemBase ID: 107141
• Molecular Formular: C11H20O3
• Molecular Mass: 200.2747
• Monoisotopic Mass: 200.1412445
• SMILES: CCCCCC(C(=O)C)C(=O)OCC
• Canonical SMILES: CCCCCC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3
• InChIKey: XIGZBCUFFUBWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetylheptanoate
• IUPAC Traditional name: ethyl 2-acetylheptanoate
• Synonyms: ETHYL AMYLACETOACETATE

Database IDs

• CAS Number: 24317-94-0
• PubChem SID: 162093492
• PubChem CID: 91162

CALCULATED PROPERTIES

• Acid pKa: 11.475425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0261571
• LogD (pH = 7.4): 2.251456
• Log P: 2.8224711
• Molar Refractivity: 55.0351 cm^3
• Polarizability: 21.8344 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202718

MP Biomedicals Rare Chemical collection