1-(hexanoyloxy)-3-hydroxypropan-2-yl hexanoate

• ChemBase ID: 130917
• Molecular Formular: C15H28O5
• Molecular Mass: 288.37982
• Monoisotopic Mass: 288.193674
• SMILES: CCCCCC(=O)OCC(CO)OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OCC(OC(=O)CCCCC)CO
• InChI: InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3
• InChIKey: DRUFTGMQJWWIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexanoyloxy)-3-hydroxypropan-2-yl hexanoate
• IUPAC Traditional name: 1-(hexanoyloxy)-3-hydroxypropan-2-yl hexanoate
• Synonyms: 1,2-Dimyristin; 1,2-Ditetradecanoyl-rac-glycerol; 1,2-Dimyristoyl-rac-glycerol

Database IDs

• CAS Number: 20255-94-1
• EC Number: 243-643-4
• MDL Number: MFCD00067470
• PubChem SID: 162225195; 24894225
• PubChem CID: 152222

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1117206
• LogD (pH = 7.4): 3.1117206
• Log P: 3.1117206
• Molar Refractivity: 75.6789 cm^3
• Polarizability: 30.53954 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

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%
• Impurities: ~1% 1,3-isomer