2-oxo(1,2,3-13C3)propanal

• ChemBase ID: 136508
• Molecular Formular: C3H4O2
• Molecular Mass: 75.04062451
• Monoisotopic Mass: 75.03119388
• SMILES: [13CH3][13C](=O)[13CH]=O
• Canonical SMILES: O=[13CH][13C](=O)[13CH3]
• InChI: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3/i1+1,2+1,3+1
• InChIKey: AIJULSRZWUXGPQ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1,2,3-^1^3C₃)propanal
• IUPAC Traditional name: 2-oxo(1,2,3-^1^3C₃)propanal
• Synonyms: Acetylformaldehyde-13C3 solution; Pyruvaldehyde-13C3 solution; Pyruvic aldehyde-13C3 solution; Methylglyoxal-13C3 solution

Database IDs

• MDL Number: MFCD20264875
• PubChem SID: 162230778
• PubChem CID: 71309869

CALCULATED PROPERTIES

• Acid pKa: 16.381937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19595048
• LogD (pH = 7.4): 0.19595048
• Log P: 0.19595048
• Molar Refractivity: 17.0511 cm^3
• Polarizability: 6.4667625 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Concentration: 20 wt. % in H2O
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 75.01 by atom % calculation
• Linear Formula: 13CH313CO13CHO

DETAILS

Sigma Aldrich - 739685

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.