ethyl 3-oxo(1,2-13C2)butanoate

• ChemBase ID: 135708
• Molecular Formular: C6H10O3
• Molecular Mass: 132.12710968
• Monoisotopic Mass: 132.06970386
• SMILES: CCO[13C](=O)[13CH2]C(=O)C
• Canonical SMILES: CCO[13C](=O)[13CH2]C(=O)C
• InChI: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i4+1,6+1
• InChIKey: XYIBRDXRRQCHLP-UHJUODCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo(1,2-^1^3C₂)butanoate
• IUPAC Traditional name: ethyl 3-oxo(1,2-^1^3C₂)butanoate
• Synonyms: Ethyl acetoacetate-1,2-13C2

Database IDs

• MDL Number: MFCD09842736
• PubChem SID: 162229981
• PubChem CID: 71309387

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
• Boiling Point: 181 °C
• Flash Point: 183.2 °F; 84 °C
• Density: 1.045 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.12 (atom % calculation)
• Linear Formula: CH3CO13CH213CO2CH2CH3

DETAILS

Sigma Aldrich - 682403

Packaging
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.