octyl 2-hydroxybenzoate

• ChemBase ID: 89678
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: Oc1c(cccc1)C(=O)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3
• InChIKey: WCJLCOAEJIHPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-hydroxybenzoate
• IUPAC Traditional name: octyl salicylate
• Synonyms: Octyl salicylate

Database IDs

• CAS Number: 6969-49-9
• MDL Number: MFCD00435681
• PubChem SID: 162076541
• PubChem CID: 62624

CALCULATED PROPERTIES

• Acid pKa: 9.719647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4253054
• LogD (pH = 7.4): 5.4232717
• Log P: 5.425331
• Molar Refractivity: 72.3418 cm^3
• Polarizability: 28.242302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false