propyl 2-hydroxybenzoate

• ChemBase ID: 87229
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Oc1ccccc1C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
• InChIKey: LZFIOSVZIQOVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-hydroxybenzoate
• IUPAC Traditional name: propyl 2-hydroxybenzoate
• Synonyms: Propyl salicylate 98%

Database IDs

• CAS Number: 607-90-9
• MDL Number: MFCD00045763
• PubChem SID: 162074345
• PubChem CID: 69092

CALCULATED PROPERTIES

• Acid pKa: 9.719654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2024617
• LogD (pH = 7.4): 3.2004285
• Log P: 3.2024877
• Molar Refractivity: 49.3368 cm^3
• Polarizability: 19.041939 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true