ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

• ChemBase ID: 7485
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(CC(=O)OCC)c1cc(c(cc1)O)OC
• Canonical SMILES: CCOC(=O)CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3
• InChIKey: XFJQZDADXNOFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
• Synonyms: ETHYL-β-(4-HYDROXY-3-METHOXYPHENYL)-PROPIONATE; Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate

Database IDs

• CAS Number: 61292-90-8
• MDL Number: MFCD00017278
• PubChem SID: 160970792
• PubChem CID: 123548

CALCULATED PROPERTIES

• Acid pKa: 9.945804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0970128
• LogD (pH = 7.4): 2.095802
• Log P: 2.0970283
• Molar Refractivity: 59.9284 cm^3
• Polarizability: 23.438812 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128°C/1mm
• Density: 1.15

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05203432

MP Biomedicals Rare Chemical collection