(3,5-diethoxyphenyl)methanol

• ChemBase ID: 146251
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCOc1cc(cc(c1)OCC)CO
• Canonical SMILES: CCOc1cc(OCC)cc(c1)CO
• InChI: InChI=1S/C11H16O3/c1-3-13-10-5-9(8-12)6-11(7-10)14-4-2/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: YNXRSVKMHZMSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diethoxyphenyl)methanol
• IUPAC Traditional name: (3,5-diethoxyphenyl)methanol
• Synonyms: 3,5-Diethoxybenzyl alcohol; 3,5-DIETHOXYBENZYL ALCOHOL; 3,5-二乙氧基苯甲醇

Database IDs

• CAS Number: 198623-56-2
• MDL Number: MFCD03093902
• PubChem SID: 24877596; 162240450
• PubChem CID: 5159376

CALCULATED PROPERTIES

• Acid pKa: 14.862174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6041694
• LogD (pH = 7.4): 1.6041694
• Log P: 1.6041694
• Molar Refractivity: 55.2975 cm^3
• Polarizability: 21.500475 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 528552

Packaging
5 g in glass bottle