3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate

• ChemBase ID: 166746
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1c(cc(cc1C(C)O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)C(O)C
• InChI: InChI=1S/C12H14O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-7,13H,1-3H3
• InChIKey: YVKHJEUIXBRIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5-(1-hydroxyethyl)phenyl acetate
• Synonyms: 5-(1-Hydroxyethyl)-1,3-benzenediol 1,3-Diacetate; 1-(3,5-Diacetoxyphenyl)-1-ethanol

Database IDs

• CAS Number: 847862-83-3
• PubChem SID: 162260879
• PubChem CID: 11379405

CALCULATED PROPERTIES

• Acid pKa: 14.591458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83699304
• LogD (pH = 7.4): 0.836993
• Log P: 0.83699304
• Molar Refractivity: 59.5575 cm^3
• Polarizability: 23.537039 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - D307570

Intermediate for the synthesis of Resveratrol