(3,4,5-triethoxyphenyl)methanol

• ChemBase ID: 145923
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: CCOc1cc(cc(c1OCC)OCC)CO
• Canonical SMILES: CCOc1c(OCC)cc(cc1OCC)CO
• InChI: InChI=1S/C13H20O4/c1-4-15-11-7-10(9-14)8-12(16-5-2)13(11)17-6-3/h7-8,14H,4-6,9H2,1-3H3
• InChIKey: BDLRHPZTSRLNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-triethoxyphenyl)methanol
• IUPAC Traditional name: (3,4,5-triethoxyphenyl)methanol
• Synonyms: 3,4,5-Triethoxybenzyl alcohol; 3,4,5-三乙氧基苄醇

Database IDs

• CAS Number: 39727-75-8
• MDL Number: MFCD02093788
• PubChem SID: 24874507; 162240123
• PubChem CID: 4532220

CALCULATED PROPERTIES

• Acid pKa: 14.878729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8033061
• LogD (pH = 7.4): 1.8033061
• Log P: 1.8033061
• Molar Refractivity: 66.5093 cm^3
• Polarizability: 25.870466 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: (C2H5O)3C6H2CH2OH

DETAILS

Sigma Aldrich - 525731

Packaging
1 g in glass bottle