4-methyloxepan-4-ol

• ChemBase ID: 238043
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C1(CCOCCC1)(O)C
• Canonical SMILES: CC1(O)CCOCCC1
• InChI: InChI=1S/C7H14O2/c1-7(8)3-2-5-9-6-4-7/h8H,2-6H2,1H3
• InChIKey: XLUYKIQGHIHLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxepan-4-ol
• IUPAC Traditional name: 4-methyloxepan-4-ol
• Synonyms: 4-methyloxepan-4-ol

Database IDs

• MDL Number: MFCD21125031
• PubChem SID: 164293953
• PubChem CID: 65079481

CALCULATED PROPERTIES

• Acid pKa: 14.982118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24054837
• LogD (pH = 7.4): 0.24054836
• Log P: 0.24054837
• Molar Refractivity: 36.0196 cm^3
• Polarizability: 14.211557 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%