3-(4-methoxyphenoxy)propane-1,2-diol

• ChemBase ID: 139919
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: COc1ccc(cc1)OCC(CO)O
• Canonical SMILES: OCC(COc1ccc(cc1)OC)O
• InChI: InChI=1S/C10H14O4/c1-13-9-2-4-10(5-3-9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
• InChIKey: UWZDUHTYIUMENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)propane-1,2-diol
• IUPAC Traditional name: O-methoxyphenyl glyceryl ether
• Synonyms: 3-(4-Methoxyphenoxy)-1,2-propanediol; 3-(4-甲氧基苯氧基)-1,2-丙二醇

Database IDs

• CAS Number: 17131-52-1
• EC Number: 241-192-8
• MDL Number: MFCD00044272
• PubChem SID: 24852624; 162234166
• PubChem CID: 28301

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33746633
• LogD (pH = 7.4): 0.33746606
• Log P: 0.33746633
• Molar Refractivity: 51.2392 cm^3
• Polarizability: 20.312365 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °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: ≥98%
• Linear Formula: CH3OC6H4OCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 210242

Packaging
10, 50 g in poly bottle