ethyl 2,4-dioxoheptanoate

• ChemBase ID: 254601
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(C(=O)OCC)CC(=O)CCC
• Canonical SMILES: CCCC(=O)CC(=O)C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-3-5-7(10)6-8(11)9(12)13-4-2/h3-6H2,1-2H3
• InChIKey: DMAUJRWSYKLVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxoheptanoate
• IUPAC Traditional name: ethyl 2,4-dioxoheptanoate
• Synonyms: ethyl 2,4-dioxoheptanoate; 2,4-Dioxoheptanoic acid ethyl ester; Ethyl 2,4-dioxoheptanoate; 2,4-二羰基庚酸乙酯

Database IDs

• CAS Number: 36983-31-0
• MDL Number: MFCD08700411
• PubChem SID: 164310511
• PubChem CID: 3006750

CALCULATED PROPERTIES

• Acid pKa: 8.07437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.167713
• LogD (pH = 7.4): 2.0855486
• Log P: 2.1688678
• Molar Refractivity: 46.6305 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-232°C
• Hydrophobicity(logP): 1.336

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%