ethyl 3-oxopentanoate

• ChemBase ID: 9459
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC
• InChI: InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
• InChIKey: UDRCONFHWYGWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxopentanoate
• IUPAC Traditional name: ethyl 3-oxopentanoate
• Synonyms: 3-Oxopentanoic Acid Ethyl Ester; 3-Oxovaleric Acid Ethyl Ester; Ethyl 3-Ketopentanoate; Ethyl 3-Oxopentanoate; Ethyl Propanoylacetate; Ethyl Propioacetate; Ethyl .beta.-oxovalerate; NSC 7251; NSC 78662; Propionylacetic Acid Ethyl Ester; Ethyl propionylacetate; Ethyl 3-oxovalerate; Ethyl propionylacetate; Ethyl 3-oxopentanoate; Ethyl propionylacetate; Ethyl 3-oxovalerate; 丙酰乙酸乙酯; 丙酰乙酸乙酯; 丙酰基乙酸乙酯

Database IDs

• CAS Number: 4949-44-4
• EC Number: 225-593-5
• MDL Number: MFCD00009317
• Beilstein Number: 970270
• PubChem SID: 24854855; 24886904; 160972766
• PubChem CID: 78656

CALCULATED PROPERTIES

• Acid pKa: 9.926839
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4350632
• LogD (pH = 7.4): 1.4337912
• Log P: 1.2017461
• Molar Refractivity: 36.6835 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-192°C; 204.4°C; 83-84 °C/12 mmHg(lit.); 83-84°C/12mm
• Flash Point: 172.4 °F; 77°C(170°F); 78 °C; 78°C
• Density: 1.01; 1.012; 1.012 g/ml; 1.012 g/mL at 25 °C(lit.)
• Refractive Index: 1.422; 1.4220; n20/D 1.422(lit.); n20/D 1.424
• Hydrophobicity(logP): 0.862

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 96%; 97%
• Grade: purum
• Linear Formula: CH3CH2COCH2COOC2H5

DETAILS

MP Biomedicals - 05210194

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247162

Packaging
5 g in glass bottle

Toronto Research Chemicals - E925395

An intermediate of Rosuvastatin.