(1-2H)acetaldehyde

• ChemBase ID: 138067
• Molecular Formular: C2H4O
• Molecular Mass: 44.05256
• Monoisotopic Mass: 44.02621475
• SMILES: C(=O)C
• Canonical SMILES: CC=O
• InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3
• InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^2H)acetaldehyde
• IUPAC Traditional name: (1-^2H)acetaldehyde
• Synonyms: Acet(aldehyde-d); 氘代乙醛

Database IDs

• CAS Number: 4122-13-8
• MDL Number: MFCD00064380
• PubChem SID: 162232325
• PubChem CID: 123208

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

• Mass Shift: M+1

Product Information

• Isotopic Purity: ≥98 atom % D
• Linear Formula: CH3CDO

DETAILS

Sigma Aldrich - 176540

Application
Used to study enzyme reductions.1
Packaging
Packaged in ampules