ethyl 3-oxohexanoate

• ChemBase ID: 85619
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O=C(CC(=O)CCC)OCC
• Canonical SMILES: CCCC(=O)CC(=O)OCC
• InChI: InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
• InChIKey: KQWWVLVLVYYYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxohexanoate
• IUPAC Traditional name: ethyl 3-oxohexanoate
• Synonyms: ETHYL BUTYRYLACETATE; Ethyl 3-oxohexanoate; Ethyl 3-oxocaproate; Ethyl butyrylacetate; Ethyl butanoylacetate; Ethyl 3-oxohexanoate; Butyrylacetic acid ethyl ester; Ethyl 3-oxohexanoate; Ethyl butyrylacetate; 丁酰乙酸乙酯; 3-氧代己酸乙酯; 丁酰乙酸乙酯

Database IDs

• CAS Number: 3249-68-1
• EC Number: 221-835-9
• MDL Number: MFCD00009401
• Beilstein Number: 507689
• PubChem SID: 162072735; 24894422; 24901533; 24852479
• PubChem CID: 238498
• FEMA ID: 3683
• Flavis Number: 9.542

CALCULATED PROPERTIES

• Acid pKa: 9.67197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8796189
• LogD (pH = 7.4): 1.8773341
• Log P: 1.6463147
• Molar Refractivity: 41.2845 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44°C
• Boiling Point: 104 °C/22 mmHg(lit.); 104°C/22mm; 94-95°C/12mm
• Flash Point: 194 °F; 78°C(172°F); 90 °C; 90°C
• Density: 0.989 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.4270; n20/D 1.427; n20/D 1.427(lit.)
• Organoleptic: berry; mossy; green

Safety Information

• Storage Warning: Irritant
• RTECS: MO8420500
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; R:36/37/38
• Safety Statements: 36; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H227
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); ≥98%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH2COCH2COOC2H5

DETAILS

MP Biomedicals - 05201888

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E15809

Packaging
25 g in glass bottle

Sigma Aldrich - W368318

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum