(3,4-diethoxyphenyl)methanol

• ChemBase ID: 150983
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCOc1ccc(cc1OCC)CO
• Canonical SMILES: CCOc1cc(CO)ccc1OCC
• InChI: InChI=1S/C11H16O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: ZOLYZUOLHFXYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-diethoxyphenyl)methanol
• IUPAC Traditional name: (3,4-diethoxyphenyl)methanol
• Synonyms: 3,4-Diethoxybenzyl alcohol; (3,4-diethoxyphenyl)methanol; 3,4-二乙氧基苯甲醇

Database IDs

• CAS Number: 83459-29-4
• MDL Number: MFCD01321083
• PubChem SID: 162245142; 24874343
• PubChem CID: 854053

CALCULATED PROPERTIES

• Acid pKa: 14.949818
• 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: 21.50195 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.82

Safety Information

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

Product Information

• Purity: 95%; 97%
• Linear Formula: (C2H5O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 523534

Packaging
5 g in glass bottle