methyl 4-oxopentanoate

• ChemBase ID: 123424
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(CCC(=O)C)OC
• Canonical SMILES: COC(=O)CCC(=O)C
• InChI: InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
• InChIKey: UAGJVSRUFNSIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxopentanoate
• IUPAC Traditional name: methyl 4-oxopentanoate
• Synonyms: methyl 4-oxopentanoate; Methyl levulinate; Levulinic acid methyl ester; Methyl 4-ketovalerate; 乙酰丙酸甲酯

Database IDs

• CAS Number: 624-45-3
• EC Number: 210-846-4
• MDL Number: MFCD00017499
• Beilstein Number: 1754008
• PubChem SID: 162217777; 24882136
• PubChem CID: 69354

CALCULATED PROPERTIES

• Acid pKa: 17.55349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07703661
• LogD (pH = 7.4): 0.07703661
• Log P: 0.07703661
• Molar Refractivity: 31.8572 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Oil
• Boiling Point: 191°C; 193-195 °C(lit.)
• Flash Point: 161.6 °F; 72 °C; 72°C(161.6°F)
• Density: 1.05; 1.051 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422
• Hydrophobicity(logP): 0.135

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; 95%; 99+%
• Linear Formula: CH3COCH2CH2COOCH3

DETAILS

Sigma Aldrich - 61405

Packaging
100 mL in glass bottle