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

• ChemBase ID: 176205
• Molecular Formular: C37H71ClO4
• Molecular Mass: 615.41024
• Monoisotopic Mass: 614.50408843
• SMILES: C(C(CCl)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CCl
• InChI: InChI=1S/C37H71ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3
• InChIKey: FLDCAMVHHWVNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(hexadecanoyloxy)propan-2-yl octadecanoate
• IUPAC Traditional name: 1-chloro-3-(hexadecanoyloxy)propan-2-yl octadecanoate
• Synonyms: Octadecanoic Acid 1-(Chloromethyl)-2-[(1-oxohexadecyl)oxy]ethyl Ester; rac 1-Palmitoyl-2-stearoyl-3-chloropropanediol

Database IDs

• CAS Number: 1185060-41-6
• PubChem SID: 164232115
• PubChem CID: 46782678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.246823
• LogD (pH = 7.4): 14.246823
• Log P: 14.246823
• Molar Refractivity: 179.9519 cm^3
• Polarizability: 72.22566 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Toluene
• Apperance: White Solid
• Melting Point: 54-56°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P163500

1-Palmitoyl-2-stearoyl-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)