ethyl 4-methyl-3-oxopentanoate

• ChemBase ID: 70626
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CC(=O)C(C)C)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(C)C
• InChI: InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
• InChIKey: XCLDSQRVMMXWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-3-oxopentanoate
• IUPAC Traditional name: ethyl 4-methyl-3-oxopentanoate
• Synonyms: Isobutyrylacetic acid ethyl ester; Ethyl 4-methyl-3-oxopentanoate; Ethyl 4-methyl-3-oxopentanoate; Ethyl isobutyrylacetate; β-KETO-γ-METHYLVALERIC ACID ETHYL ESTER; Ethyl isobutyrylacetate; 4-甲基-3-氧代戊酸乙酯; 异丁酰乙酸乙酯

Database IDs

• CAS Number: 7152-15-0
• EC Number: 230-491-9
• MDL Number: MFCD00009198
• Beilstein Number: 636726
• PubChem SID: 162036341; 24894505; 24881150
• PubChem CID: 81583

CALCULATED PROPERTIES

• Acid pKa: 9.958551
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9780506
• LogD (pH = 7.4): 1.976868
• Log P: 1.7447324
• Molar Refractivity: 41.258 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -9 - -7°C; -9 °C(lit.); -9°C; -9°C
• Boiling Point: 172-174°C; 173 °C(lit.); 173°C
• Flash Point: 111.2 °F; 44 °C; 53.3°C; 53°C(127°F)
• Density: 0.98 g/mL at 25 °C(lit.); 0.980; 0.980 g/ml
• Refractive Index: 1.4265; n20/D 1.425(lit.); n20/D 1.426
• Hydrophobicity(logP): 1.391

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Flammable (F)
• UN Number: 1993; 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; R:10
• Safety Statements: S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 94%; 95%; 95+%
• Grade: purum
• Linear Formula: (CH3)2CHCOCH2COOC2H5

DETAILS

MP Biomedicals - 02155152

(Ethyl isobutyrylacetate) Purity: 95% 1 ml = approx. 98 g

Sigma Aldrich - E33203

Packaging
10 g in glass bottle