1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 162383
• Molecular Formular: C35H67ClO4
• Molecular Mass: 587.35708
• Monoisotopic Mass: 586.4727883
• SMILES: C(=O)(OCC(OC(=O)CCCCCCCCCCCCCCC)CCl)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CCl
• InChI: InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
• InChIKey: MQWXVGSHNINWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: Hexadecanoic Acid 1,1’-[1-Chloromethyl)-1,2-ethanediyl] Ester; 3-Chloropropane-1,2-diol Dipalmiate; rac 1,2-Di-palmitoyl-3-chloropropanediol; 3-MCPD-1,2-dipalmitoyl Ester; rac 1,2-Bis-palmitoyl-3-chloropropanediol

Database IDs

• CAS Number: 51930-97-3
• PubChem SID: 162256518
• PubChem CID: 171090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.357686
• LogD (pH = 7.4): 13.357686
• Log P: 13.357686
• Molar Refractivity: 170.7499 cm^3
• Polarizability: 68.53895 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 62-64°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B515200

1,2-Bis-palmitoyl-3-chloropropanediol is a fatty acid ester with glycerol chlorohydrins found in a variety of vegetable oils.

REFERENCES

• Hamlet, C., et al.: Food Addit. Contam., 19, 619 (2002)
• Zelinkova, Z., et al.: Eur. Food Res. Technol., 228, 571 (2002)