2-hydroxypropanal

• ChemBase ID: 128004
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: O=CC(O)C
• Canonical SMILES: CC(C=O)O
• InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3
• InChIKey: BSABBBMNWQWLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanal
• IUPAC Traditional name: lactaldehyde
• Synonyms: Hydroxypropionaldehyde; Lactaldehyde

Database IDs

• CAS Number: 598-35-6
• PubChem SID: 162222320
• PubChem CID: 855
• CHEBI ID: 18419
• Chemspider ID: 832
• KEGG ID: C05999
• Wikipedia Title: Lactaldehyde

CALCULATED PROPERTIES

• Acid pKa: 14.000928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6304458
• LogD (pH = 7.4): -0.6304459
• Log P: -0.6304458
• Molar Refractivity: 17.9144 cm^3
• Polarizability: 6.998996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true