oxiran-2-ylmethyl (2H35)octadecanoate

• ChemBase ID: 169757
• Molecular Formular: C21H40O3
• Molecular Mass: 340.5405
• Monoisotopic Mass: 340.29774514
• SMILES: C(OC(=O)CCCCCCCCCCCCCCCCC)C1OC1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1OC1
• InChI: InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3
• InChIKey: OUQGOXCIUOCDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxiran-2-ylmethyl (^2H₃₅)octadecanoate
• IUPAC Traditional name: oxiran-2-ylmethyl (^2H₃₅)octadecanoate
• Synonyms: Octadecanoic Acid-d35 2-Oxiranylmethyl Ester; Stearic Acid-d35 2,3-Epoxypropyl Ester; Glycidyl Octadecanoate-d35; NSC 404228-d35; Stearic Acid-d35 Glycidyl Ester; Glycidyl Stearate-d35

Database IDs

• PubChem SID: 162263889
• PubChem CID: 71317146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.1328807
• LogD (pH = 7.4): 7.1328807
• Log P: 7.1328807
• Molar Refractivity: 99.7994 cm^3
• Polarizability: 40.137787 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 47-48°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - G615987

Labelled Glycidyl Stearate (G615985). Acid-hydrolyzable ester derivatives as low calorie fat mimetics. It is used in frying oil, margarine, ice cream, milk substitutes and bakery. Carcinogenic substance.

REFERENCES

• Swern, D., et al.: Cancer Res., 30, 1037 (1970)
• Miyamoto, M., et al.: Macromolecules, 30, 6067 (1970)