hexanedial

• ChemBase ID: 69770
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)CCCCC=O
• Canonical SMILES: O=CCCCCC=O
• InChI: InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
• InChIKey: UMHJEEQLYBKSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanedial
• IUPAC Traditional name: adipaldehyde
• Synonyms: Adipaldehyde

Database IDs

• CAS Number: 1072-21-5
• PubChem SID: 162035495
• PubChem CID: 70620

CALCULATED PROPERTIES

• Acid pKa: 15.168136
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17342186
• LogD (pH = 7.4): 0.17342184
• Log P: 0.17342186
• Molar Refractivity: 30.8882 cm^3
• Polarizability: 11.939923 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%