2-hydroxyethyl octadecanoate

• ChemBase ID: 111216
• Molecular Formular: C20H40O3
• Molecular Mass: 328.5298
• Monoisotopic Mass: 328.29774514
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCO
• InChI: InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3
• InChIKey: RFVNOJDQRGSOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl octadecanoate
• IUPAC Traditional name: glycol stearate
• Synonyms: POLYETHYLENE GLYCOL MONOSTEARATE; Ethylene glycol monostearate; Glycol monostearate; Octadecanoic acid, 2-hydroxyethyl ester; 2-Hydroxyethyl stearate; Stearic acid, 2-hydroxyethyl ester; Glycol stearate

Database IDs

• CAS Number: 111-60-4; 9004-99-3
• PubChem SID: 162096570
• PubChem CID: 24762
• Chemspider ID: 23148
• KEGG ID: D01542
• Unique Ingredient Identifier: 0324G66D0E
• Wikipedia Title: Glycol_stearate

CALCULATED PROPERTIES

• Acid pKa: 15.096552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.601512
• LogD (pH = 7.4): 6.601512
• Log P: 6.601512
• Molar Refractivity: 97.347 cm^3
• Polarizability: 38.9528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-60 °C
• Boiling Point: >400 °C

Safety Information

• Risk Statements: R22 R36/37/38 R60 R63
• Safety Statements: S24/25 S26 S27 S28 S36/37/39 S45 S53