butyl 11,12-bis(acetyloxy)octadecanoate

• ChemBase ID: 111099
• Molecular Formular: C26H48O6
• Molecular Mass: 456.65572
• Monoisotopic Mass: 456.34508926
• SMILES: CCCCCCC(OC(=O)C)C(CCCCCCCCCC(=O)OCCCC)OC(=O)C
• Canonical SMILES: CCCCCCC(C(OC(=O)C)CCCCCCCCCC(=O)OCCCC)OC(=O)C
• InChI: InChI=1S/C26H48O6/c1-5-7-9-15-18-24(31-22(3)27)25(32-23(4)28)19-16-13-11-10-12-14-17-20-26(29)30-21-8-6-2/h24-25H,5-21H2,1-4H3
• InChIKey: XXHXHNIARUEHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 11,12-bis(acetyloxy)octadecanoate
• IUPAC Traditional name: butyl 11,12-bis(acetyloxy)octadecanoate
• Synonyms: 11,12-DIACETOXY BUTYL STEARATE

Database IDs

• CAS Number: 145-41-5
• EC Number: 205-652-1
• PubChem SID: 162097041
• PubChem CID: 44135806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.036142
• LogD (pH = 7.4): 7.036142
• Log P: 7.036142
• Molar Refractivity: 126.2623 cm^3
• Polarizability: 50.914864 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217723

MP Biomedicals Rare Chemical collection