3-hydroxybutanal

• ChemBase ID: 125383
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC(O)CC=O
• Canonical SMILES: CC(CC=O)O
• InChI: InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
• InChIKey: HSJKGGMUJITCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybutanal
• IUPAC Traditional name: 3-hydroxybutanal
• Synonyms: 3-Hydroxybutanal

Database IDs

• CAS Number: 107-89-1
• EC Number: 203-530-2
• PubChem SID: 162219733
• PubChem CID: 7897
• Chemspider ID: 7609
• MeSH Name: 3-hydroxybutanal
• Wikipedia Title: 3-Hydroxybutanal

CALCULATED PROPERTIES

• Acid pKa: 13.753215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5456222
• LogD (pH = 7.4): -0.54562247
• Log P: -0.5456222
• Molar Refractivity: 22.5387 cm^3
• Polarizability: 8.820246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C
• Density: 0.98 g/mL