2-hydroxypropyl octadecanoate

• ChemBase ID: 111289
• Molecular Formular: C21H42O3
• Molecular Mass: 342.55638
• Monoisotopic Mass: 342.3133952
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)C
• InChI: InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
• InChIKey: FKOKUHFZNIUSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropyl octadecanoate
• IUPAC Traditional name: propylene glycol monostearate
• Synonyms: PROPYLENE GLYCOL MONOSTEARATE

Database IDs

• CAS Number: 142-75-6
• EC Number: 205-557-5
• PubChem SID: 162096595
• PubChem CID: 14878

CALCULATED PROPERTIES

• Acid pKa: 14.828978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0180874
• LogD (pH = 7.4): 7.0180874
• Log P: 7.0180874
• Molar Refractivity: 101.7658 cm^3
• Polarizability: 40.796658 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35°C