2-methyl-3-phenoxypropan-1-ol

• ChemBase ID: 236507
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: O(CC(CO)C)c1ccccc1
• Canonical SMILES: OCC(COc1ccccc1)C
• InChI: InChI=1S/C10H14O2/c1-9(7-11)8-12-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
• InChIKey: HOYHKDKMKABFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenoxypropan-1-ol
• IUPAC Traditional name: 2-methyl-3-phenoxypropan-1-ol
• Synonyms: 2-methyl-3-phenoxypropan-1-ol

Database IDs

• MDL Number: MFCD16301209
• PubChem SID: 164292417
• PubChem CID: 18377669

CALCULATED PROPERTIES

• Acid pKa: 15.406753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6647558
• LogD (pH = 7.4): 1.6647558
• Log P: 1.6647558
• Molar Refractivity: 48.0953 cm^3
• Polarizability: 18.989807 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%