ethane-1,2-diol; heptadecanoic acid

• ChemBase ID: 111061
• Molecular Formular: C19H40O4
• Molecular Mass: 332.5185
• Monoisotopic Mass: 332.29265976
• SMILES: CCCCCCCCCCCCCCCCC(=O)O.C(CO)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)O.OCCO
• InChI: InChI=1S/C17H34O2.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;3-1-2-4/h2-16H2,1H3,(H,18,19);3-4H,1-2H2
• InChIKey: QYJQHDWGURXGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-diol; heptadecanoic acid
• IUPAC Traditional name: ethylene glycol; heptadecanoic acid
• Synonyms: POLYETHYLENE GLYCOL DISTEARATE

Database IDs

• CAS Number: 9005-08-7
• PubChem SID: 162096056
• PubChem CID: 16211945

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.045346
• LogD (pH = 7.4): 4.286211
• Log P: 6.7011514
• Molar Refractivity: 81.6846 cm^3
• Polarizability: 32.558167 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35°C

DETAILS

MP Biomedicals - 05217565

MP Biomedicals Rare Chemical collection