3-(2H9)butoxyphenol

• ChemBase ID: 163489
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(cccc(c1)OCCCC)O
• Canonical SMILES: CCCCOc1cccc(c1)O
• InChI: InChI=1S/C10H14O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8,11H,2-3,7H2,1H3
• InChIKey: VGIJZDWQVCXVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₉)butoxyphenol
• IUPAC Traditional name: 3-(^2H₉)butoxyphenol
• Synonyms: 3-Butoxy-phenol-d9; m-Butoxy-phenol-d9; Resorcinol Monobutyl-d9 Ether; NSC 35992-d9; Butyl Resorcinol-d9

Database IDs

• PubChem SID: 162257624
• PubChem CID: 45038529

CALCULATED PROPERTIES

• Acid pKa: 9.486112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8358636
• LogD (pH = 7.4): 2.8323827
• Log P: 2.8359082
• Molar Refractivity: 48.3757 cm^3
• Polarizability: 18.97471 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true