1-(benzyloxy)-3-(prop-2-en-1-yloxy)propan-2-ol

• ChemBase ID: 176602
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C=CCOCC(COCc1ccccc1)O
• Canonical SMILES: C=CCOCC(COCc1ccccc1)O
• InChI: InChI=1S/C13H18O3/c1-2-8-15-10-13(14)11-16-9-12-6-4-3-5-7-12/h2-7,13-14H,1,8-11H2
• InChIKey: UUMPBNVCDYQYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(prop-2-en-1-yloxy)propan-2-ol
• IUPAC Traditional name: 1-(benzyloxy)-3-(prop-2-en-1-yloxy)propan-2-ol
• Synonyms: 1-(Phenylmethoxy)-3-(2-propen-1-yloxy)-2-propanol

Database IDs

• CAS Number: 83016-75-5
• PubChem SID: 164232512
• PubChem CID: 10751511

CALCULATED PROPERTIES

• Acid pKa: 13.679072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.902962
• LogD (pH = 7.4): 1.9029617
• Log P: 1.902962
• Molar Refractivity: 63.7938 cm^3
• Polarizability: 24.974789 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil