4-(1,3-dioxolan-2-yl)butanal

• ChemBase ID: 44802
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(OCCO1)CCCC=O
• Canonical SMILES: O=CCCCC1OCCO1
• InChI: InChI=1S/C7H12O3/c8-4-2-1-3-7-9-5-6-10-7/h4,7H,1-3,5-6H2
• InChIKey: NEROWICBJPSXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)butanal
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)butanal
• Synonyms: 4-(1,3-Dioxolan-2-yl)butanal

Database IDs

• CAS Number: 16776-90-2; 16766-90-2
• MDL Number: MFCD09865036
• PubChem SID: 162049565
• PubChem CID: 10154115

CALCULATED PROPERTIES

• Acid pKa: 14.861147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29283524
• LogD (pH = 7.4): 0.29283524
• Log P: 0.29283524
• Molar Refractivity: 36.1496 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%