4-methylazepan-4-ol

• ChemBase ID: 309177
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1CCC(O)(C)CCC1
• Canonical SMILES: CC1(O)CCNCCC1
• InChI: InChI=1S/C7H15NO/c1-7(9)3-2-5-8-6-4-7/h8-9H,2-6H2,1H3
• InChIKey: NUSFCKJOSCESDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylazepan-4-ol
• IUPAC Traditional name: 4-methylazepan-4-ol
• Synonyms: 4-methyl-4-azepanol

Database IDs

• CAS Number: 740758-27-4
• MDL Number: MFCD17015898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3010695
• LogD (pH = 7.4): -2.6831148
• Log P: -0.07687954
• Molar Refractivity: 37.7005 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2