oxolan-2-ylmethyl 3-hydroxybenzoate

• ChemBase ID: 21913
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1cc(O)ccc1)OCC1OCCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)OCC1CCCO1
• InChI: InChI=1S/C12H14O4/c13-10-4-1-3-9(7-10)12(14)16-8-11-5-2-6-15-11/h1,3-4,7,11,13H,2,5-6,8H2
• InChIKey: WCYQVZUFFQIUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl 3-hydroxybenzoate
• IUPAC Traditional name: oxolan-2-ylmethyl 3-hydroxybenzoate
• Synonyms: Tetrahydro-2-furanylmethyl 3-hydroxybenzoate

Database IDs

• MDL Number: MFCD08721752
• PubChem SID: 160985220
• PubChem CID: 16641329

CALCULATED PROPERTIES

• Acid pKa: 9.138612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0916474
• LogD (pH = 7.4): 2.0839427
• Log P: 2.0917466
• Molar Refractivity: 58.3189 cm^3
• Polarizability: 22.708597 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false