oxiran-2-ylmethyl dodecanoate

• ChemBase ID: 169741
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C(=O)(OCC1OC1)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC1CO1
• InChI: InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-15(16)18-13-14-12-17-14/h14H,2-13H2,1H3
• InChIKey: PTLZMJYQEBOHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxiran-2-ylmethyl dodecanoate
• IUPAC Traditional name: oxiran-2-ylmethyl dodecanoate
• Synonyms: Dodecanoic Acid 2-Oxiranylmethyl Ester; Lauric Acid 2,3-Epoxypropyl Ester; 2,3-Epoxy-1-propanol Laurate; Glycidyl Dodecanoate; Lauric Acid Glycidyl Ester; NSC 406541; Glycidyl Laurate

Database IDs

• CAS Number: 1984-77-6
• PubChem SID: 162263873
• PubChem CID: 94218

CALCULATED PROPERTIES

• Log P: 4.465469
• Molar Refractivity: 72.1934 cm^3
• Polarizability: 29.083532 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.465469
• LogD (pH = 7.4): 4.465469

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - G615705

One of the fatty acid esters tested for carcinogenic activity.

REFERENCES

• Swern, D., et al.: Cancer Res., 30, 1037 (1970)