1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate 3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate

• ChemBase ID: 133493
• Molecular Formular: C54H104O10
• Molecular Mass: 913.39756
• Monoisotopic Mass: 912.76294953
• SMILES: CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)CO.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
• InChI: InChI=1S/2C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h2*25,28H,3-24H2,1-2H3
• InChIKey: RURSPNRVQHSFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate 3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate
• IUPAC Traditional name: 1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate 3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate
• Synonyms: Dilaurin Mixed Isomers

Database IDs

• CAS Number: 27638-00-2
• EC Number: 248-586-9
• PubChem SID: 162227770
• PubChem CID: 71308677

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.446545
• LogD (pH = 7.4): 8.446545
• Log P: 8.446545
• Molar Refractivity: 130.8909 cm^3
• Polarizability: 52.60437 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%