heptan-4-ol

• ChemBase ID: 74507
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: OC(CCC)CCC
• Canonical SMILES: CCCC(CCC)O
• InChI: InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: YVBCULSIZWMTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-4-ol
• IUPAC Traditional name: 4-heptanol
• Synonyms: 4-Heptanol; DI-n-PROPYLCARBINOL

Database IDs

• CAS Number: 589-55-9
• MDL Number: MFCD00021934
• PubChem SID: 162039426
• PubChem CID: 11513

CALCULATED PROPERTIES

• Acid pKa: 18.574411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.188988
• LogD (pH = 7.4): 2.188988
• Log P: 2.188988
• Molar Refractivity: 35.6787 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207279

MP Biomedicals Rare Chemical collection