(1-13C)acetaldehyde

• ChemBase ID: 134650
• Molecular Formular: C2H4O
• Molecular Mass: 45.04521484
• Monoisotopic Mass: 45.02956959
• SMILES: C[13CH]=O
• Canonical SMILES: C[13CH]=O
• InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3/i2+1
• InChIKey: IKHGUXGNUITLKF-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)acetaldehyde
• IUPAC Traditional name: (1-^1^3C)acetaldehyde
• Synonyms: Acetaldehyde-1-13C; 乙醛-1-13C

Database IDs

• PubChem SID: 162228926; 24881861
• PubChem CID: 12161641

CALCULATED PROPERTIES

• Acid pKa: 14.504691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.38196197
• LogD (pH = 7.4): -0.381962
• Log P: -0.38196197
• Molar Refractivity: 11.7183 cm^3
• Polarizability: 4.4962726 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -125 °C(lit.)
• Boiling Point: 21 °C(lit.)
• Density: 0.803 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• Storage Temperature: -20°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 45.03 by atom % calculation
• Linear Formula: CH313CHO

DETAILS

Sigma Aldrich - 603805

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.