3-(prop-2-en-1-yl)oxetan-3-ol

• ChemBase ID: 136396
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C=CCC1(COC1)O
• Canonical SMILES: C=CCC1(O)COC1
• InChI: InChI=1S/C6H10O2/c1-2-3-6(7)4-8-5-6/h2,7H,1,3-5H2
• InChIKey: YSSORDAPEBFRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)oxetan-3-ol
• IUPAC Traditional name: 3-(prop-2-en-1-yl)oxetan-3-ol
• Synonyms: 3-Allyl-3-oxetanol

Database IDs

• MDL Number: MFCD14586445
• PubChem SID: 162230666
• PubChem CID: 55280862

CALCULATED PROPERTIES

• Acid pKa: 13.43232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26636928
• LogD (pH = 7.4): 0.2663689
• Log P: 0.26636928
• Molar Refractivity: 30.8133 cm^3
• Polarizability: 12.130255 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - L500461

Other Notes
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