ethyl 3-oxo(3,4,5-13C3)pentanoate

• ChemBase ID: 135195
• Molecular Formular: C7H12O3
• Molecular Mass: 147.14634451
• Monoisotopic Mass: 147.08870876
• SMILES: CCOC(=O)C[13C](=O)[13CH2][13CH3]
• Canonical SMILES: CCOC(=O)C[13C](=O)[13CH2][13CH3]
• InChI: InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3/i1+1,3+1,6+1
• InChIKey: UDRCONFHWYGWFI-LVDXHWGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo(3,4,5-^1^3C₃)pentanoate
• IUPAC Traditional name: ethyl 3-oxo(3,4,5-^1^3C₃)pentanoate
• Synonyms: Ethyl 3-ketopentanoate-3,4,5-13C; 3-酮戊酸乙酯-3,4,5-13C

Database IDs

• MDL Number: MFCD04118161
• PubChem SID: 162229470
• PubChem CID: 71309143

CALCULATED PROPERTIES

• Acid pKa: 9.925383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4350631
• LogD (pH = 7.4): 1.4337869
• 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

• Mass Shift: M+3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 147.12 by atom % calculation
• Linear Formula: 13CH313CH213COCH2CO2C2H5

DETAILS

Sigma Aldrich - 604313

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.