4-methylpentane-1,4-diol

• ChemBase ID: 241258
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C(O)(CCCO)(C)C
• Canonical SMILES: OCCCC(O)(C)C
• InChI: InChI=1S/C6H14O2/c1-6(2,8)4-3-5-7/h7-8H,3-5H2,1-2H3
• InChIKey: HAIVWDGLCRYQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentane-1,4-diol
• IUPAC Traditional name: 4-methylpentane-1,4-diol
• Synonyms: 4-methylpentane-1,4-diol

Database IDs

• MDL Number: MFCD00101758
• PubChem SID: 164297168
• PubChem CID: 10986200

CALCULATED PROPERTIES

• Acid pKa: 15.290499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06579502
• LogD (pH = 7.4): 0.06579502
• Log P: 0.06579502
• Molar Refractivity: 33.1206 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.456

Product Information

• Purity: 95%