decane-2,4-diol

• ChemBase ID: 88428
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: OC(C)CC(CCCCCC)O
• Canonical SMILES: CCCCCCC(CC(O)C)O
• InChI: InChI=1S/C10H22O2/c1-3-4-5-6-7-10(12)8-9(2)11/h9-12H,3-8H2,1-2H3
• InChIKey: AMJXRWSHIASCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-2,4-diol
• IUPAC Traditional name: decane-2,4-diol
• Synonyms: 2,4-Dihydroxydecane; Decane-2,4-diol

Database IDs

• CAS Number: 24892-56-6
• PubChem SID: 162075386
• PubChem CID: 251278

CALCULATED PROPERTIES

• Acid pKa: 15.033706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9852277
• LogD (pH = 7.4): 1.9852277
• Log P: 1.9852277
• Molar Refractivity: 51.1846 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant