ethyl 10-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}decanoate

• ChemBase ID: 168500
• Molecular Formular: C22H40O4
• Molecular Mass: 368.5506
• Monoisotopic Mass: 368.29265976
• SMILES: O1C(C1CC1C(O1)CCCCC)CCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCC1OC1CC1OC1CCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C22H40O4/c1-3-5-11-14-18-20(25-18)17-21-19(26-21)15-12-9-7-6-8-10-13-16-22(23)24-4-2/h18-21H,3-17H2,1-2H3
• InChIKey: PEZIQWVKZYIKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 10-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}decanoate
• IUPAC Traditional name: ethyl 10-{3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl}decanoate
• Synonyms: 3-[(3-Pentyloxiranyl)methyl]oxiranedecanoic Acid Ethyl Ester; 3-[(3-Pentyl-2-oxiranyl)methyl]-2-oxiranedecanoic Acid Ethyl Ester; Ethyl 11,14-Diepoxyeicosanoate

Database IDs

• CAS Number: 355803-78-0
• PubChem SID: 162262632
• PubChem CID: 4153961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8649282
• LogD (pH = 7.4): 5.8649282
• Log P: 5.8649282
• Molar Refractivity: 104.0035 cm^3
• Polarizability: 41.938774 Å^3
• Polar Surface Area: 51.36 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow to Greenish-Yellow Thick Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E916000

A standard used to determine epoxidized soybean oil in foods.

REFERENCES

• Castle, L., et al.: J. Assoc. Off. Anal. Chem., 7, 6, 1183 (1988)