4-hydroxynon-2-enal

• ChemBase ID: 105231
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCCC(O)/C=C/C=O
• Canonical SMILES: CCCCCC(/C=C/C=O)O
• InChI: InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3
• InChIKey: JVJFIQYAHPMBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxynon-2-enal
• IUPAC Systematic name: 4-Hydroxynon-2-enal
• IUPAC Traditional name: 4 hydroxynonenal
• Synonyms: 4-Hydroxynonenal; 4-Hydroxy-2-Nonenal;4-Hydroxynonenal; (±)-4-HYDROXYNON-2-ENAL

Database IDs

• CAS Number: 29343-52-0; 128946-65-6
• Beilstein Number: 4660015 (2E,4R)
• PubChem SID: 162093330
• PubChem CID: 5283344; 1693
• CHEBI ID: 32585
• CHEMBL: 454280
• Chemspider ID: 1630
• MeSH Name: 4-hydroxy-2-nonenal
• Wikipedia Title: 4-Hydroxynonenal

CALCULATED PROPERTIES

• Acid pKa: 14.856532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7529984
• LogD (pH = 7.4): 1.7529982
• Log P: 1.7529984
• Molar Refractivity: 46.56 cm^3
• Polarizability: 17.755043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.944 g cm^-3
• Partition Coefficient: 1.897
• pKa: 13.314
• pKb: 0.683

Safety Information

• Storage Condition: -70°C

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02159148

Purity: >97%