2-[3-(2-hydroxyethyl)oxetan-3-yl]ethan-1-ol

• ChemBase ID: 136365
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C1C(CO1)(CCO)CCO
• Canonical SMILES: OCCC1(CCO)COC1
• InChI: InChI=1S/C7H14O3/c8-3-1-7(2-4-9)5-10-6-7/h8-9H,1-6H2
• InChIKey: KPHFJQUSEFYKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyethyl)oxetan-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-hydroxyethyl)oxetan-3-yl]ethanol
• Synonyms: 2,2′-(Oxetane-3,3-diyl)diethanol

Database IDs

• MDL Number: MFCD16652330
• PubChem SID: 162230635
• PubChem CID: 58547540

CALCULATED PROPERTIES

• Acid pKa: 15.647251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99956053
• LogD (pH = 7.4): -0.99956053
• Log P: -0.99956053
• Molar Refractivity: 37.7276 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - L500097

Other Notes
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