ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate

• ChemBase ID: 157183
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: CCOC(=O)C(c1ccc(c(c1)O)OC)O
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)O)OC)O
• InChI: InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6,10,12-13H,3H2,1-2H3
• InChIKey: TVPGKWGQPSIRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate
• Synonyms: 3-Hydroxy-4-methoxy-mandelic acid-ethyl ester; Isovanilmandelic acid-ethyl ester; Ethyl hydroxy-(3-hydroxy-4-methoxy-phenyl)-acetate; Ethyl 3-hydroxy-4-methoxy-mandelate; α,3-Dihydroxy-4-methoxy-benzeneacetic Acid Ethyl Ester; 3-Hydroxy-4-methoxy-mandelic Acid Ethyl Ester; (3-羟基-4-甲氧基-苯基)-羟基乙酸乙酯; 3-羟基-4-甲氧基-扁桃酸乙酯

Database IDs

• CAS Number: 91971-78-7
• MDL Number: MFCD09752030
• Beilstein Number: 3137338
• PubChem SID: 24887372; 162251320
• PubChem CID: 12569542

CALCULATED PROPERTIES

• Acid pKa: 9.760599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9372774
• LogD (pH = 7.4): 0.9354247
• Log P: 0.93730104
• Molar Refractivity: 56.6656 cm^3
• Polarizability: 22.26048 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 124-130 °C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C11H14O5

DETAILS

Sigma Aldrich - 78814

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - H947920

Amebicide.