3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate

• ChemBase ID: 108562
• Molecular Formular: C27H52O5
• Molecular Mass: 456.69878
• Monoisotopic Mass: 456.38147476
• SMILES: CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
• InChI: InChI=1S/C27H52O5/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/h25,28H,3-24H2,1-2H3
• InChIKey: KUVAEMGNHJQSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate
• IUPAC Traditional name: 3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate
• Synonyms: 1,3-Didodecanoylglycerol; 1,3-Dilauroylglycerol; 1,3-Dilaurin; Glycerol 1,3-dilaurate; Glyceryl 1,3-didodecanoate; GLYCERYL DILAURATE TECHNICAL GRADE

Database IDs

• CAS Number: 539-93-5
• EC Number: 208-731-9
• MDL Number: MFCD00048423
• Beilstein Number: 1729866
• PubChem SID: 162094692; 24894290
• PubChem CID: 101758

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• 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: 26
• 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% (GC)
• Grade: TECHNICAL