4-[(3E)-3-(hydroxyimino)-2-[(1E)-1-(hydroxyimino)ethyl]butyl]phenol

• ChemBase ID: 42683
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(/C(=N/O)/C)(/C(=N/O)/C)Cc1ccc(cc1)O
• Canonical SMILES: O/N=C(/C(/C(=N/O)/C)Cc1ccc(cc1)O)\C
• InChI: InChI=1S/C12H16N2O3/c1-8(13-16)12(9(2)14-17)7-10-3-5-11(15)6-4-10/h3-6,12,15-17H,7H2,1-2H3/b13-8+,14-9+
• InChIKey: RGHLZLCPHATEDW-UQNWOCKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-3-(hydroxyimino)-2-[(1E)-1-(hydroxyimino)ethyl]butyl]phenol
• IUPAC Traditional name: 4-[(3E)-3-(hydroxyimino)-2-[(1E)-1-(hydroxyimino)ethyl]butyl]phenol
• Synonyms: 3-(4-Hydroxybenzyl)-2,4-pentanedione dioxime

Database IDs

• MDL Number: MFCD03425829
• PubChem SID: 162047446
• PubChem CID: 9581604

CALCULATED PROPERTIES

• Acid pKa: 9.258325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.164448
• LogD (pH = 7.4): 2.1588786
• Log P: 2.164887
• Molar Refractivity: 64.9848 cm^3
• Polarizability: 24.756233 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%