2-methylheptan-4-ol

• ChemBase ID: 107392
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(O)CC(C)C
• Canonical SMILES: CCCC(CC(C)C)O
• InChI: InChI=1S/C8H18O/c1-4-5-8(9)6-7(2)3/h7-9H,4-6H2,1-3H3
• InChIKey: QXPLZEKPCGUWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptan-4-ol
• IUPAC Traditional name: 4-heptanol, 2-methyl-
• Synonyms: 2-METHYL-4-HEPTANOL

Database IDs

• CAS Number: 21570-35-4
• PubChem SID: 162093807
• PubChem CID: 89517

CALCULATED PROPERTIES

• Acid pKa: 18.840372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.476007
• LogD (pH = 7.4): 2.4760072
• Log P: 2.4760072
• Molar Refractivity: 40.2273 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 - 05203520

MP Biomedicals Rare Chemical collection