4-methylheptan-4-ol

• ChemBase ID: 110038
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(C)(O)CCC
• Canonical SMILES: CCCC(CCC)(O)C
• InChI: InChI=1S/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
• InChIKey: IQXKGRKRIRMQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylheptan-4-ol
• IUPAC Traditional name: 4-heptanol, 4-methyl-
• Synonyms: 4-METHYL-4-HEPTANOL

Database IDs

• CAS Number: 598-01-6
• PubChem SID: 162096387
• PubChem CID: 136394

CALCULATED PROPERTIES

• Acid pKa: 19.41674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4695644
• LogD (pH = 7.4): 2.4695647
• Log P: 2.4695647
• Molar Refractivity: 40.3169 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213481

MP Biomedicals Rare Chemical collection