octyl 8-(3-octyloxiran-2-yl)octanoate

• ChemBase ID: 175644
• Molecular Formular: C26H50O3
• Molecular Mass: 410.6734
• Monoisotopic Mass: 410.37599546
• SMILES: C(CCCCCCC1C(O1)CCCCCCCC(=O)OCCCCCCCC)C
• Canonical SMILES: CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC
• InChI: InChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3
• InChIKey: FIBARIGPBPUBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 8-(3-octyloxiran-2-yl)octanoate
• IUPAC Traditional name: octyl 8-(3-octyloxiran-2-yl)octanoate
• Synonyms: Octyl 9,10-Epoxystearate; Lankroflex ED 3; Sansocizer E 6000; Octyl 3-Octyloxiraneoctanoic Acid

Database IDs

• CAS Number: 106-84-3
• PubChem SID: 164231554
• PubChem CID: 7831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.093869
• LogD (pH = 7.4): 9.093869
• Log P: 9.093869
• Molar Refractivity: 122.8532 cm^3
• Polarizability: 49.358593 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false