3-hydroxy-2,2-dimethylpropanal

• ChemBase ID: 287275
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O=CC(C)(C)CO
• Canonical SMILES: OCC(C=O)(C)C
• InChI: InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
• InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylpropanal
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylpropanal
• Synonyms: 3-Hydroxy-2,2-dimethylpropanal

Database IDs

• CAS Number: 597-31-9
• PubChem SID: 180672806
• PubChem CID: 11699

CALCULATED PROPERTIES

• Acid pKa: 14.982104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1368033
• LogD (pH = 7.4): 0.1368033
• Log P: 0.1368033
• Molar Refractivity: 27.1954 cm^3
• Polarizability: 10.648865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%