3,5,8-trimethylnaphthalen-1-ol

• ChemBase ID: 805007
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: c1c(c2c(c(c1)C)cc(cc2O)C)C
• Canonical SMILES: Cc1cc(O)c2c(c1)c(C)ccc2C
• InChI: InChI=1S/C13H14O/c1-8-6-11-9(2)4-5-10(3)13(11)12(14)7-8/h4-7,14H,1-3H3
• InChIKey: OHQMJWPYFZQEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,8-trimethylnaphthalen-1-ol
• IUPAC Traditional name: 3,5,8-trimethylnaphthalen-1-ol
• Synonyms: 3,5,8-TRIMETHYL-NAPHTHALEN-1-OL

CALCULATED PROPERTIES

• Acid pKa: 9.761016
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1993976
• LogD (pH = 7.4): 4.1975455
• Log P: 4.1994214
• Molar Refractivity: 59.6127 cm^3
• Polarizability: 23.834602 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%