3,5-dimethylheptan-4-ol

• ChemBase ID: 112494
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCC(C)C(O)C(C)CC
• Canonical SMILES: CCC(C(C(CC)C)O)C
• InChI: InChI=1S/C9H20O/c1-5-7(3)9(10)8(4)6-2/h7-10H,5-6H2,1-4H3
• InChIKey: ZKXITRNXHWEQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylheptan-4-ol
• IUPAC Traditional name: 3,5-dimethyl-4-heptanol
• Synonyms: 3,5-DIMETHYL-4-HEPTANOL

Database IDs

• CAS Number: 19549-79-2
• PubChem SID: 162098192
• PubChem CID: 29655

CALCULATED PROPERTIES

• Acid pKa: 19.732119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9189334
• LogD (pH = 7.4): 2.9189336
• Log P: 2.9189336
• Molar Refractivity: 44.6219 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224407

MP Biomedicals Rare Chemical collection