butyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 109810
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: CCCCOC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: CCCCOC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
• InChIKey: XOPOEBVTQYAOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: butyl gallate
• Synonyms: BUTYL GALLATE

Database IDs

• CAS Number: 1083-41-6
• PubChem SID: 162095214
• PubChem CID: 14128

CALCULATED PROPERTIES

• Acid pKa: 8.109859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3888693
• LogD (pH = 7.4): 2.3132203
• Log P: 2.3899257
• Molar Refractivity: 57.8996 cm^3
• Polarizability: 22.159195 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212667

MP Biomedicals Rare Chemical collection