propyl 2-hydroxy-2-phenylacetate

• ChemBase ID: 246655
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(c1ccccc1)O)OCCC
• Canonical SMILES: CCCOC(=O)C(c1ccccc1)O
• InChI: InChI=1S/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
• InChIKey: MKZJVQWJKDMCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: propyl 2-hydroxy-2-phenylacetate
• Synonyms: propyl 2-hydroxy-2-phenylacetate

Database IDs

• MDL Number: MFCD12147975
• PubChem SID: 164302565
• PubChem CID: 221646

CALCULATED PROPERTIES

• Acid pKa: 11.992313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.92106
• LogD (pH = 7.4): 1.921049
• Log P: 1.9210601
• Molar Refractivity: 52.7455 cm^3
• Polarizability: 20.914957 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%