3,5-diethyl-4-hydroxybenzaldehyde

• ChemBase ID: 287930
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=Cc1cc(CC)c(O)c(CC)c1
• Canonical SMILES: CCc1cc(C=O)cc(c1O)CC
• InChI: InChI=1S/C11H14O2/c1-3-9-5-8(7-12)6-10(4-2)11(9)13/h5-7,13H,3-4H2,1-2H3
• InChIKey: MLNOWFFHYALTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-diethyl-4-hydroxybenzaldehyde
• Synonyms: 3,5-Diethyl-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 69574-07-8
• MDL Number: MFCD13152308
• PubChem SID: 180673461
• PubChem CID: 3017947

CALCULATED PROPERTIES

• Acid pKa: 7.928763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2965574
• LogD (pH = 7.4): 3.1863363
• Log P: 3.298163
• Molar Refractivity: 53.9073 cm^3
• Polarizability: 20.035496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%