2-hydroxypropanedial

• ChemBase ID: 127566
• Molecular Formular: C3H4O3
• Molecular Mass: 88.06206
• Monoisotopic Mass: 88.01604399
• SMILES: O=CC(O)C=O
• Canonical SMILES: O=CC(C=O)O
• InChI: InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H
• InChIKey: NVXLIZQNSVLKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanedial
• IUPAC Traditional name: glucic acid
• Synonyms: Glucose-reductone, Triose Reductone, Tartronal; Hydroxypropanedial; Reductone; Tartronaldehyde; 2-Hydroxymalonaldehyde; 2-Hydroxymalondialdehyde; Glucose-reductone; Tartronal; Tartronic aldehyde; Triose reductone; Glucic acid

Database IDs

• CAS Number: 497-15-4
• PubChem SID: 162221885
• PubChem CID: 4451502; 3034155
• Chemspider ID: 3650542
• Wikipedia Title: Glucic_acid

CALCULATED PROPERTIES

• Acid pKa: 7.534561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3674977
• LogD (pH = 7.4): -1.6022366
• Log P: -1.3635082
• Molar Refractivity: 18.4752 cm^3
• Polarizability: 7.181891 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White to Pale Brown Solid
• Melting Point: >170°C (dec.); 149 °C (decomp)
• Boiling Point: 274°C
• Density: 1.38 g/mL

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Eistert, B., et al.: Chem. Ber., 88, 939 (1955)