2,4-diethylbenzene-1,3-diol

• ChemBase ID: 811831
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(c(c(c(cc1)CC)O)CC)O
• Canonical SMILES: CCc1ccc(c(c1O)CC)O
• InChI: InChI=1S/C10H14O2/c1-3-7-5-6-9(11)8(4-2)10(7)12/h5-6,11-12H,3-4H2,1-2H3
• InChIKey: BGRKRQSDUDWDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethylbenzene-1,3-diol
• IUPAC Traditional name: 2,4-diethylbenzene-1,3-diol
• Synonyms: 2,4-DIETHYL-1,3-BENZENEDIOL

Database IDs

• CAS Number: 52959-33-8

CALCULATED PROPERTIES

• Acid pKa: 9.926191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.282079
• LogD (pH = 7.4): 3.280811
• Log P: 3.2820952
• Molar Refractivity: 49.3042 cm^3
• Polarizability: 18.746784 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%