2-(3-methyloxetan-3-yl)ethan-1-ol

• ChemBase ID: 61778
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(CC1(COC1)C)O
• Canonical SMILES: OCCC1(C)COC1
• InChI: InChI=1S/C6H12O2/c1-6(2-3-7)4-8-5-6/h7H,2-5H2,1H3
• InChIKey: NFMOAAFJCIYUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyloxetan-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyloxetan-3-yl)ethanol
• Synonyms: 2-(3-Methyloxetan-3-yl)ethanol

Database IDs

• CAS Number: 88214-48-6
• MDL Number: MFCD17215858
• PubChem SID: 162027519
• PubChem CID: 53346581

CALCULATED PROPERTIES

• Acid pKa: 15.948905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0074505787
• LogD (pH = 7.4): -0.0074505797
• Log P: -0.0074505787
• Molar Refractivity: 31.1979 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%