ethyl 4-oxopentanoate

• ChemBase ID: 90521
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: O(C(=O)CCC(=O)C)CC
• Canonical SMILES: CCOC(=O)CCC(=O)C
• InChI: InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
• InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxopentanoate
• IUPAC Traditional name: ethyl levulinate
• Synonyms: Ethyl levulinate; ethyl 4-oxopentanoate; Ethyl 4-oxopentanoate; Ethyl levulinate; Ethyl-4-oxovalerate; Ethyl 4-ketovalerate; Levulinic acid ethyl ester; 4-氧戊酸乙酯; 乙酰丙酸乙酯

Database IDs

• CAS Number: 539-88-8
• EC Number: 208-728-2
• MDL Number: MFCD00009209
• Beilstein Number: 507641
• Merck Index: 143819
• PubChem SID: 24847498; 24901088; 24882131; 162077318
• PubChem CID: 10883
• FEMA ID: 2442
• Council of Europe Number: 373
• Flavis Number: 9.435

CALCULATED PROPERTIES

• Acid pKa: 17.543003
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43384457
• LogD (pH = 7.4): 0.43384457
• Log P: 0.43384457
• Molar Refractivity: 36.6058 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: 203-205°C; 93-94 °C/18 mmHg(lit.); 93-94°C/18mm
• Flash Point: 201.2 °F; 90°C; 94 °C; 94°C(201°F)
• Density: 1.014; 1.016; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422(lit.); n20/D 1.423
• Organoleptic: apple; ethereal; pineapple; sweet; green

Safety Information

• Storage Warning: Irritant
• RTECS: OI1700000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: FG; Halal; NI; purum
• Linear Formula: CH3COCH2CH2COOC2H5

DETAILS

Sigma Aldrich - W244201

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - 122629

Packaging
100, 500 g in glass bottle