ethyl 3-oxo(1,2,3,4-13C4)butanoate

• ChemBase ID: 149847
• Molecular Formular: C6H10O3
• Molecular Mass: 134.11241935
• Monoisotopic Mass: 134.07641353
• SMILES: CCO[13C](=O)[13CH2][13C](=O)[13CH3]
• Canonical SMILES: CCO[13C](=O)[13CH2][13C](=O)[13CH3]
• InChI: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
• InChIKey: XYIBRDXRRQCHLP-XMUWKQMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo(1,2,3,4-^1^3C₄)butanoate
• IUPAC Traditional name: ethyl 3-oxo(1,2,3,4-^1^3C₄)butanoate
• Synonyms: Ethyl acetoacetate-1,2,3,4-13C4; 乙酰乙酸乙酯-1,2,3,4-13C4

Database IDs

• CAS Number: 84508-55-4
• MDL Number: MFCD00083958
• PubChem SID: 24872469; 162244009
• PubChem CID: 11469103

CALCULATED PROPERTIES

• Acid pKa: 9.93099
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7345275
• LogD (pH = 7.4): 0.73326755
• Log P: 0.5012103
• Molar Refractivity: 32.0566 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

• Melting Point: -43 °C(lit.)
• Boiling Point: 181 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.060 g/mL at 25 °C
• Refractive Index: n20/D 1.419(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 134.08 by atom % calculation
• Linear Formula: 13CH313CO13CH213CO2CH2CH3

DETAILS

Sigma Aldrich - 489263

Packaging
500 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.