3-methylheptane-2,4-diol

• ChemBase ID: 107380
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CCCC(O)C(C)C(C)O
• Canonical SMILES: CCCC(C(C(O)C)C)O
• InChI: InChI=1S/C8H18O2/c1-4-5-8(10)6(2)7(3)9/h6-10H,4-5H2,1-3H3
• InChIKey: ZMWAURRHTDCQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylheptane-2,4-diol
• IUPAC Traditional name: 3-methylheptane-2,4-diol
• Synonyms: 3-METHYL-2,4-HEPTANEDIOL

Database IDs

• CAS Number: 6964-04-1
• PubChem SID: 162094583
• PubChem CID: 248872

CALCULATED PROPERTIES

• Acid pKa: 14.709123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1308453
• LogD (pH = 7.4): 1.1308453
• Log P: 1.1308453
• Molar Refractivity: 41.798 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203494

MP Biomedicals Rare Chemical collection