2-[2-(propan-2-yl)-1,3-dioxolan-2-yl]ethan-1-ol

• ChemBase ID: 238426
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C1(OCCO1)(CCO)C(C)C
• Canonical SMILES: OCCC1(OCCO1)C(C)C
• InChI: InChI=1S/C8H16O3/c1-7(2)8(3-4-9)10-5-6-11-8/h7,9H,3-6H2,1-2H3
• InChIKey: BVQYRZGYGAZRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1,3-dioxolan-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-(2-isopropyl-1,3-dioxolan-2-yl)ethanol
• Synonyms: 2-[2-(propan-2-yl)-1,3-dioxolan-2-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD18805881
• PubChem SID: 164294336
• PubChem CID: 14162337

CALCULATED PROPERTIES

• Acid pKa: 15.79925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1763875
• LogD (pH = 7.4): 1.1763875
• Log P: 1.1763875
• Molar Refractivity: 41.4757 cm^3
• Polarizability: 16.766838 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%