(2R)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

• ChemBase ID: 156808
• Molecular Formular: C31H60O5
• Molecular Mass: 512.8051
• Monoisotopic Mass: 512.44407502
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO
• InChI: InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1
• InChIKey: JFBCSFJKETUREV-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
• IUPAC Traditional name: (2R)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
• Synonyms: (R)-1,2-Dimyristin; (R)-Glycerol 1,2-dimyristate; 2,3-Dimyristoyl-sn-glycerol

Database IDs

• CAS Number: 1069-82-5
• MDL Number: MFCD00152066
• Beilstein Number: 1808871
• PubChem SID: 24866195; 162250945
• PubChem CID: 11027649

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.224819
• LogD (pH = 7.4): 10.224819
• Log P: 10.224819
• Molar Refractivity: 149.2949 cm^3
• Polarizability: 59.974186 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-61 °C
• Optical Rotation: [α]20/D +3.5±0.5°, c = 2.2% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C31H60O5