ethyl 4-acetyl-5-oxohexanoate

• ChemBase ID: 148046
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: CCOC(=O)CCC(C(=O)C)C(=O)C
• Canonical SMILES: CCOC(=O)CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
• InChIKey: YRSGDLIATOURQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-5-oxohexanoate
• IUPAC Traditional name: ethyl 4-acetyl-5-oxohexanoate
• Synonyms: Ethyl 4-acetyl-5-oxohexanoate; 2-(Ethoxycarbonylethyl)acetylacetone; Ethyl 4,4-diacetylbutyrate; 4-乙酰基-5-氧己酸乙酯

Database IDs

• CAS Number: 2832-10-2
• EC Number: 000-000-0
• MDL Number: MFCD00009211
• Beilstein Number: 1785189
• PubChem SID: 162242225; 24858200
• PubChem CID: 2733934

CALCULATED PROPERTIES

• Acid pKa: 10.962441
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9427161
• LogD (pH = 7.4): 0.94259965
• Log P: 0.9427176
• Molar Refractivity: 51.0496 cm^3
• Polarizability: 20.113941 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-154 °C/19 mmHg(lit.); 153-154°C/19mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.067; 1.067 g/mL at 25 °C(lit.)
• Refractive Index: 1.4545; n20/D 1.457(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3CO)2CHCH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 301604

Packaging
5 g in glass bottle